CID 820084

2-[(3-methoxyphenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C9H10O3S
SMILES
COC1=CC(=CC=C1)SCC(=O)O
InChI
InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
LMSQEBMMWJHLQK-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

198.03506 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 139.6
[M+Na]+ 221.02428 147.4
[M-H]- 197.02778 142.3
[M+NH4]+ 216.06888 158.8
[M+K]+ 236.99822 144.9
[M+H-H2O]+ 181.03232 134.0
[M+HCOO]- 243.03326 157.2
[M+CH3COO]- 257.04891 179.7
[M+Na-2H]- 219.00973 142.3
[M]+ 198.03451 143.2
[M]- 198.03561 143.2
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