CID 3017277

5-(methylthio)-o-anisic acid

Structural Information

Molecular Formula
C9H10O3S
SMILES
COC1=C(C=C(C=C1)SC)C(=O)O
InChI
InChI=1S/C9H10O3S/c1-12-8-4-3-6(13-2)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
QTKWJUXASAOROX-UHFFFAOYSA-N
Compound name
2-methoxy-5-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

198.03506 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 138.8
[M+Na]+ 221.024278 147.4
[M-H]- 197.027784 141.8
[M+NH4]+ 216.068883 158.3
[M+K]+ 236.998218 145.0
[M+H-H2O]+ 181.032320 133.4
[M+HCOO]- 243.033261 156.4
[M+CH3COO]- 257.048911 180.9
[M+Na-2H]- 219.009726 140.9
[M]+ 198.03451142 142.8
[M]- 198.03560858 142.8
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