CID 2757378

4-(4-carboxyphenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
C1=CC(=CC=C1C(=O)O)NC(=S)NN
InChI
InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-5(2-4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)
InChIKey
DKMVMRDKDAUDOS-UHFFFAOYSA-N
Compound name
4-(aminocarbamothioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

211.04155 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04883 143.8
[M+Na]+ 234.03077 151.3
[M+NH4]+ 229.07537 150.3
[M+K]+ 250.00471 146.0
[M-H]- 210.03427 145.3
[M+Na-2H]- 232.01622 148.0
[M]+ 211.04100 145.2
[M]- 211.04210 145.2
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