PubChemLite - Schembl6814854 (C22H15ClF5N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)Cl)OC

InChI

InChI=1S/C22H15ClF5N3O3S/c1-33-13-8-14(34-2)12(7-11(13)23)31-22(35)30-10-5-3-9(4-6-10)29-21(32)15-16(24)18(26)20(28)19(27)17(15)25/h3-8H,1-2H3,(H,29,32)(H2,30,31,35)

InChIKey

CDKMJINIRBWVHS-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide

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]+	532.05153	216.3
[M+Na]+	554.03347	226.2
[M-H]-	530.03697	220.3
[M+NH4]+	549.07807	223.0
[M+K]+	570.00741	217.7
[M+H-H2O]+	514.04151	203.1
[M+HCOO]-	576.04245	225.9
[M+CH3COO]-	590.05810	252.7
[M+Na-2H]-	552.01892	210.7
[M]+	531.04370	218.1
[M]-	531.04480	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.05153

216.3

[M+Na]+

554.03347

226.2

[M-H]-

530.03697

220.3

[M+NH4]+

549.07807

223.0

[M+K]+

570.00741

217.7

[M+H-H2O]+

514.04151

203.1

[M+HCOO]-

576.04245

225.9

[M+CH3COO]-

590.05810

252.7

[M+Na-2H]-

552.01892

210.7

[M]+

531.04370

218.1

[M]-

531.04480

218.1

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

Schembl6814854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe