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

44
Patents

211.04155 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.048826 143.2
[M+Na]+ 234.030768 148.8
[M-H]- 210.034274 145.0
[M+NH4]+ 229.075373 160.2
[M+K]+ 250.004708 145.2
[M+H-H2O]+ 194.038810 136.4
[M+HCOO]- 256.039751 162.0
[M+CH3COO]- 270.055401 188.1
[M+Na-2H]- 232.016216 145.4
[M]+ 211.04100142 139.9
[M]- 211.04209858 139.9
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