CID 45925729

1027730-68-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

198.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 139.1
[M+Na]+ 221.02428 146.8
[M-H]- 197.02778 141.8
[M+NH4]+ 216.06888 158.1
[M+K]+ 236.99822 144.2
[M+H-H2O]+ 181.03232 133.6
[M+HCOO]- 243.03326 155.8
[M+CH3COO]- 257.04891 179.8
[M+Na-2H]- 219.00973 140.6
[M]+ 198.03451 141.3
[M]- 198.03561 141.3
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