CID 643329

72856-73-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

198.03506 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 138.8
[M+Na]+ 221.02428 147.4
[M-H]- 197.02778 141.8
[M+NH4]+ 216.06888 158.3
[M+K]+ 236.99822 145.0
[M+H-H2O]+ 181.03232 133.4
[M+HCOO]- 243.03326 156.4
[M+CH3COO]- 257.04891 180.9
[M+Na-2H]- 219.00973 140.9
[M]+ 198.03451 142.8
[M]- 198.03561 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

literature stripe

Patent stripe

patents stripe