CID 11820961

4-fluoro-benzoic acid [amino-(3-chloro-benzylsulfanyl)-methylene]-hydrazide

Structural Information

Molecular Formula
C15H13ClFN3OS
SMILES
C1=CC(=CC(=C1)Cl)CS/C(=N/NC(=O)C2=CC=C(C=C2)F)/N
InChI
InChI=1S/C15H13ClFN3OS/c16-12-3-1-2-10(8-12)9-22-15(18)20-19-14(21)11-4-6-13(17)7-5-11/h1-8H,9H2,(H2,18,20)(H,19,21)
InChIKey
SMWVXXLRHXJBAS-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.0452 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05248 173.9
[M+Na]+ 360.03442 180.7
[M-H]- 336.03792 179.9
[M+NH4]+ 355.07902 188.2
[M+K]+ 376.00836 174.1
[M+H-H2O]+ 320.04246 165.5
[M+HCOO]- 382.04340 189.5
[M+CH3COO]- 396.05905 214.2
[M+Na-2H]- 358.01987 174.8
[M]+ 337.04465 174.8
[M]- 337.04575 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.