PubChemLite - N-(2-fluoro-4-(3-((2-m-tolyl-6-(trifluoromethyl)pyridin-3-yl)methyl)ureido)benzyl)methanesulfonamide (C23H22F4N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)NC3=CC(=C(C=C3)CNS(=O)(=O)C)F

InChI

InChI=1S/C23H22F4N4O3S/c1-14-4-3-5-15(10-14)21-17(7-9-20(31-21)23(25,26)27)12-28-22(32)30-18-8-6-16(19(24)11-18)13-29-35(2,33)34/h3-11,29H,12-13H2,1-2H3,(H2,28,30,32)

InChIKey

RKDUDSFOPJMGMR-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.14218	216.6
[M+Na]+	533.12412	223.2
[M-H]-	509.12762	219.7
[M+NH4]+	528.16872	221.0
[M+K]+	549.09806	215.7
[M+H-H2O]+	493.13216	202.7
[M+HCOO]-	555.13310	228.2
[M+CH3COO]-	569.14875	246.6
[M+Na-2H]-	531.10957	217.7
[M]+	510.13435	214.5
[M]-	510.13545	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14218

216.6

[M+Na]+

533.12412

223.2

[M-H]-

509.12762

219.7

[M+NH4]+

528.16872

221.0

[M+K]+

549.09806

215.7

[M+H-H2O]+

493.13216

202.7

[M+HCOO]-

555.13310

228.2

[M+CH3COO]-

569.14875

246.6

[M+Na-2H]-

531.10957

217.7

[M]+

510.13435

214.5

[M]-

510.13545

214.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-(2-fluoro-4-(3-((2-m-tolyl-6-(trifluoromethyl)pyridin-3-yl)methyl)ureido)benzyl)methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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