CID 133295

5-hydroxy-3-mercapto-4-methoxybenzoic acid

Structural Information

Molecular Formula
C8H8O4S
SMILES
COC1=C(C=C(C=C1S)C(=O)O)O
InChI
InChI=1S/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)
InChIKey
AZIKKAGXVJGGCR-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methoxy-5-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

200.01433 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.021606 137.3
[M+Na]+ 223.003548 146.5
[M-H]- 199.007054 139.3
[M+NH4]+ 218.048153 156.1
[M+K]+ 238.977488 144.0
[M+H-H2O]+ 183.011590 132.3
[M+HCOO]- 245.012531 153.8
[M+CH3COO]- 259.028181 178.7
[M+Na-2H]- 220.988996 138.8
[M]+ 200.01378142 140.8
[M]- 200.01487858 140.8
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