CID 13961642

80568-44-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

184.01941 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 134.3
[M+Na]+ 207.00863 143.3
[M-H]- 183.01213 137.5
[M+NH4]+ 202.05323 154.3
[M+K]+ 222.98257 141.2
[M+H-H2O]+ 167.01667 129.1
[M+HCOO]- 229.01761 152.2
[M+CH3COO]- 243.03326 177.8
[M+Na-2H]- 204.99408 136.8
[M]+ 184.01886 137.9
[M]- 184.01996 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

literature stripe

Patent stripe

patents stripe