PubChemLite - Schembl5625320 (C22H17ClF2N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)F)F

InChI

InChI=1S/C22H17ClF2N2O5S/c1-12-6-17(33(26,30)31)3-4-19(12)27-21(28)11-32-20-5-2-14(23)9-18(20)22(29)13-7-15(24)10-16(25)8-13/h2-10H,11H2,1H3,(H,27,28)(H2,26,30,31)

InChIKey

BULXHFZQTIHBFR-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

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]+	495.05876	209.4
[M+Na]+	517.04070	217.7
[M-H]-	493.04420	216.7
[M+NH4]+	512.08530	216.8
[M+K]+	533.01464	211.1
[M+H-H2O]+	477.04874	199.2
[M+HCOO]-	539.04968	220.0
[M+CH3COO]-	553.06533	240.4
[M+Na-2H]-	515.02615	207.6
[M]+	494.05093	213.8
[M]-	494.05203	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.05876

209.4

[M+Na]+

517.04070

217.7

[M-H]-

493.04420

216.7

[M+NH4]+

512.08530

216.8

[M+K]+

533.01464

211.1

[M+H-H2O]+

477.04874

199.2

[M+HCOO]-

539.04968

220.0

[M+CH3COO]-

553.06533

240.4

[M+Na-2H]-

515.02615

207.6

[M]+

494.05093

213.8

[M]-

494.05203

213.8

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

Schembl5625320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe