CID 15955699

Schembl6814905

Structural Information

Molecular Formula
C21H17ClFN3OS2
SMILES
CSC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C21H17ClFN3OS2/c1-29-19-11-10-15(12-17(19)22)26-21(28)25-14-8-6-13(7-9-14)24-20(27)16-4-2-3-5-18(16)23/h2-12H,1H3,(H,24,27)(H2,25,26,28)
InChIKey
ONBOIEWSNZSDMM-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

445.04855 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05583 196.7
[M+Na]+ 468.03777 203.3
[M-H]- 444.04127 204.2
[M+NH4]+ 463.08237 206.4
[M+K]+ 484.01171 193.4
[M+H-H2O]+ 428.04581 187.8
[M+HCOO]- 490.04675 205.2
[M+CH3COO]- 504.06240 204.6
[M+Na-2H]- 466.02322 196.5
[M]+ 445.04800 198.2
[M]- 445.04910 198.2
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