CID 4095983

1-(4-carboxyphenyl)-4-phenyl-3-thiosemicarbazide

Structural Information

Molecular Formula
C14H13N3O2S
SMILES
C1=CC=C(C=C1)NC(=S)NNC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H13N3O2S/c18-13(19)10-6-8-12(9-7-10)16-17-14(20)15-11-4-2-1-3-5-11/h1-9,16H,(H,18,19)(H2,15,17,20)
InChIKey
VVCQNBWRFXIRSN-UHFFFAOYSA-N
Compound name
4-[2-(phenylcarbamothioyl)hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.07285 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08013 162.3
[M+Na]+ 310.06207 166.8
[M-H]- 286.06557 167.3
[M+NH4]+ 305.10667 176.1
[M+K]+ 326.03601 161.7
[M+H-H2O]+ 270.07011 154.2
[M+HCOO]- 332.07105 181.6
[M+CH3COO]- 346.08670 202.5
[M+Na-2H]- 308.04752 165.9
[M]+ 287.07230 160.0
[M]- 287.07340 160.0
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

No patent data available for this compound.