CID 9504129

4-amino-3-(methylsulfanyl)benzoic acid hydrochloride

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CSC1=C(C=CC(=C1)C(=O)O)N
InChI
InChI=1S/C8H9NO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey
MHHCJLGVHNXIDJ-UHFFFAOYSA-N
Compound name
4-amino-3-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

183.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 136.0
[M+Na]+ 206.024618 144.2
[M-H]- 182.028124 138.4
[M+NH4]+ 201.069223 155.4
[M+K]+ 221.998558 140.9
[M+H-H2O]+ 166.032660 130.5
[M+HCOO]- 228.033601 153.8
[M+CH3COO]- 242.049251 180.1
[M+Na-2H]- 204.010066 137.7
[M]+ 183.03485142 136.3
[M]- 183.03594858 136.3
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