PubChemLite - Schembl6815310 (C24H18ClFN6OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C4=NC(=NC=C4)N)Cl)F

InChI

InChI=1S/C24H18ClFN6OS/c25-19-13-16(9-10-17(19)21-11-12-28-23(27)32-21)31-24(34)30-15-7-5-14(6-8-15)29-22(33)18-3-1-2-4-20(18)26/h1-13H,(H,29,33)(H2,27,28,32)(H2,30,31,34)

InChIKey

MFDWVRVQANOAOA-UHFFFAOYSA-N

Compound name

N-[4-[[4-(2-aminopyrimidin-4-yl)-3-chlorophenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

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]+	493.10082	211.4
[M+Na]+	515.08276	218.2
[M-H]-	491.08626	219.7
[M+NH4]+	510.12736	215.4
[M+K]+	531.05670	208.4
[M+H-H2O]+	475.09080	199.5
[M+HCOO]-	537.09174	223.7
[M+CH3COO]-	551.10739	218.0
[M+Na-2H]-	513.06821	213.2
[M]+	492.09299	210.8
[M]-	492.09409	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.10082

211.4

[M+Na]+

515.08276

218.2

[M-H]-

491.08626

219.7

[M+NH4]+

510.12736

215.4

[M+K]+

531.05670

208.4

[M+H-H2O]+

475.09080

199.5

[M+HCOO]-

537.09174

223.7

[M+CH3COO]-

551.10739

218.0

[M+Na-2H]-

513.06821

213.2

[M]+

492.09299

210.8

[M]-

492.09409

210.8

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

Schembl6815310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe