PubChemLite - Schembl12982947 (C24H26F4N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)CNC(=O)NC3=CC(=C(C=C3)CCS(=O)(=O)C)F

InChI

InChI=1S/C24H26F4N4O3S/c1-15(2)17-5-4-6-19(11-17)32-20(13-22(31-32)24(26,27)28)14-29-23(33)30-18-8-7-16(21(25)12-18)9-10-36(3,34)35/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,29,30,33)

InChIKey

XUFAPWVIHXCCMT-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-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]+	527.17348	221.7
[M+Na]+	549.15542	228.3
[M-H]-	525.15892	224.2
[M+NH4]+	544.20002	226.6
[M+K]+	565.12936	221.5
[M+H-H2O]+	509.16346	208.9
[M+HCOO]-	571.16440	230.8
[M+CH3COO]-	585.18005	247.2
[M+Na-2H]-	547.14087	218.6
[M]+	526.16565	221.7
[M]-	526.16675	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17348

221.7

[M+Na]+

549.15542

228.3

[M-H]-

525.15892

224.2

[M+NH4]+

544.20002

226.6

[M+K]+

565.12936

221.5

[M+H-H2O]+

509.16346

208.9

[M+HCOO]-

571.16440

230.8

[M+CH3COO]-

585.18005

247.2

[M+Na-2H]-

547.14087

218.6

[M]+

526.16565

221.7

[M]-

526.16675

221.7

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

Schembl12982947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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