CID 893266

Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
CNC(=S)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H10N2O2S/c1-10-9(14)11-7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)
InChIKey
ODHWMFCPGPDGOA-UHFFFAOYSA-N
Compound name
3-(methylcarbamothioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

22
Patents

210.0463 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 144.1
[M+Na]+ 233.03552 150.3
[M-H]- 209.03902 146.6
[M+NH4]+ 228.08012 162.0
[M+K]+ 249.00946 146.9
[M+H-H2O]+ 193.04356 137.8
[M+HCOO]- 255.04450 162.4
[M+CH3COO]- 269.06015 186.3
[M+Na-2H]- 231.02097 146.4
[M]+ 210.04575 143.1
[M]- 210.04685 143.1
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

patents stripe