CID 3018945

5-mercapto-o-anisic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
COC1=C(C=C(C=C1)S)C(=O)O
InChI
InChI=1S/C8H8O3S/c1-11-7-3-2-5(12)4-6(7)8(9)10/h2-4,12H,1H3,(H,9,10)
InChIKey
FNDCOFKQOCGHEI-UHFFFAOYSA-N
Compound name
2-methoxy-5-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

184.01941 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 134.3
[M+Na]+ 207.008628 143.3
[M-H]- 183.012134 137.5
[M+NH4]+ 202.053233 154.3
[M+K]+ 222.982568 141.2
[M+H-H2O]+ 167.016670 129.1
[M+HCOO]- 229.017611 152.2
[M+CH3COO]- 243.033261 177.8
[M+Na-2H]- 204.994076 136.8
[M]+ 184.01886142 137.9
[M]- 184.01995858 137.9
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