CID 61023353

5-amino-2-(methylsulfanyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

183.0354 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04268 136.9
[M+Na]+ 206.02462 147.8
[M+NH4]+ 201.06922 145.0
[M+K]+ 221.99856 141.0
[M-H]- 182.02812 138.7
[M+Na-2H]- 204.01007 141.9
[M]+ 183.03485 139.2
[M]- 183.03595 139.2
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