CID 15955700

Schembl6819700

Structural Information

Molecular Formula
C21H16ClF2N3OS2
SMILES
CSC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3F)F)Cl
InChI
InChI=1S/C21H16ClF2N3OS2/c1-30-18-10-9-14(11-15(18)22)27-21(29)26-13-7-5-12(6-8-13)25-20(28)19-16(23)3-2-4-17(19)24/h2-11H,1H3,(H,25,28)(H2,26,27,29)
InChIKey
UFQGZMRTGWTGDI-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamothioylamino]phenyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

463.03912 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.04640 198.9
[M+Na]+ 486.02834 206.2
[M-H]- 462.03184 205.2
[M+NH4]+ 481.07294 208.0
[M+K]+ 502.00228 195.9
[M+H-H2O]+ 446.03638 189.1
[M+HCOO]- 508.03732 206.3
[M+CH3COO]- 522.05297 236.0
[M+Na-2H]- 484.01379 197.6
[M]+ 463.03857 199.9
[M]- 463.03967 199.9
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