CID 15955444

Schembl6811246

Structural Information

Molecular Formula
C22H19ClFN3O2S2
SMILES
COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2F)NC(=S)NC3=CC(=C(C=C3)SC)Cl
InChI
InChI=1S/C22H19ClFN3O2S2/c1-29-19-12-14(25-21(28)15-5-3-4-6-17(15)24)7-9-18(19)27-22(30)26-13-8-10-20(31-2)16(23)11-13/h3-12H,1-2H3,(H,25,28)(H2,26,27,30)
InChIKey
WOGGPKGSKCUGFG-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamothioylamino]-3-methoxyphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

475.0591 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.06638 204.4
[M+Na]+ 498.04832 210.9
[M-H]- 474.05182 212.0
[M+NH4]+ 493.09292 213.0
[M+K]+ 514.02226 201.6
[M+H-H2O]+ 458.05636 195.2
[M+HCOO]- 520.05730 212.8
[M+CH3COO]- 534.07295 238.4
[M+Na-2H]- 496.03377 203.5
[M]+ 475.05855 208.0
[M]- 475.05965 208.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe