PubChemLite - Schembl6816665 (C23H20ClF2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)C2=C(C=CC=C2F)F)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C23H20ClF2N3O3S/c1-12-9-13(27-22(30)21-15(25)5-4-6-16(21)26)7-8-17(12)28-23(33)29-18-10-14(24)19(31-2)11-20(18)32-3/h4-11H,1-3H3,(H,27,30)(H2,28,29,33)

InChIKey

XHPMPKSGMYGLIM-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2,6-difluorobenzamide

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]+	492.09548	213.0
[M+Na]+	514.07742	220.7
[M-H]-	490.08092	220.4
[M+NH4]+	509.12202	221.0
[M+K]+	530.05136	213.3
[M+H-H2O]+	474.08546	202.2
[M+HCOO]-	536.08640	225.6
[M+CH3COO]-	550.10205	245.3
[M+Na-2H]-	512.06287	209.9
[M]+	491.08765	217.4
[M]-	491.08875	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.09548

213.0

[M+Na]+

514.07742

220.7

[M-H]-

490.08092

220.4

[M+NH4]+

509.12202

221.0

[M+K]+

530.05136

213.3

[M+H-H2O]+

474.08546

202.2

[M+HCOO]-

536.08640

225.6

[M+CH3COO]-

550.10205

245.3

[M+Na-2H]-

512.06287

209.9

[M]+

491.08765

217.4

[M]-

491.08875

217.4

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

Schembl6816665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe