PubChemLite - 2055599-51-2 (C25H23F2N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)C#N)OC2=CC=CC(=C2)C3=CC=C(C=C3)OC(F)F

InChI

InChI=1S/C25H23F2N3O5S/c1-25(2,3)29-24(31)30-36(32,33)22-13-16(15-28)7-12-21(22)34-20-6-4-5-18(14-20)17-8-10-19(11-9-17)35-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)

InChIKey

RIIKDGPBTPECSW-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfonylurea

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]+	516.13988	232.2
[M+Na]+	538.12182	238.7
[M-H]-	514.12532	236.7
[M+NH4]+	533.16642	236.4
[M+K]+	554.09576	233.6
[M+H-H2O]+	498.12986	214.3
[M+HCOO]-	560.13080	241.5
[M+CH3COO]-	574.14645	249.9
[M+Na-2H]-	536.10727	230.9
[M]+	515.13205	228.6
[M]-	515.13315	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13988

232.2

[M+Na]+

538.12182

238.7

[M-H]-

514.12532

236.7

[M+NH4]+

533.16642

236.4

[M+K]+

554.09576

233.6

[M+H-H2O]+

498.12986

214.3

[M+HCOO]-

560.13080

241.5

[M+CH3COO]-

574.14645

249.9

[M+Na-2H]-

536.10727

230.9

[M]+

515.13205

228.6

[M]-

515.13315

228.6

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

2055599-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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