PubChemLite - Schembl6816055 (C22H17ClF3N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17ClF3N3O3S/c1-31-17-10-18(32-2)16(9-14(17)23)29-22(33)28-12-5-3-11(4-6-12)27-21(30)13-7-8-15(24)20(26)19(13)25/h3-10H,1-2H3,(H,27,30)(H2,28,29,33)

InChIKey

WLKCJWJVSRYYSE-UHFFFAOYSA-N

Compound name

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

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]+	496.07038	210.7
[M+Na]+	518.05232	219.0
[M-H]-	494.05582	217.0
[M+NH4]+	513.09692	218.6
[M+K]+	534.02626	211.3
[M+H-H2O]+	478.06036	199.2
[M+HCOO]-	540.06130	222.6
[M+CH3COO]-	554.07695	244.9
[M+Na-2H]-	516.03777	207.6
[M]+	495.06255	213.9
[M]-	495.06365	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.07038

210.7

[M+Na]+

518.05232

219.0

[M-H]-

494.05582

217.0

[M+NH4]+

513.09692

218.6

[M+K]+

534.02626

211.3

[M+H-H2O]+

478.06036

199.2

[M+HCOO]-

540.06130

222.6

[M+CH3COO]-

554.07695

244.9

[M+Na-2H]-

516.03777

207.6

[M]+

495.06255

213.9

[M]-

495.06365

213.9

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

Schembl6816055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe