CID 226266

2-(p-toluenesulfonyloxy)acetic acid

Structural Information

Molecular Formula
C9H10O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)O
InChI
InChI=1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
NSORSORRXHLKQV-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonyloxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

253
Patents

230.02489 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03217 145.2
[M+Na]+ 253.01411 153.4
[M-H]- 229.01761 148.0
[M+NH4]+ 248.05871 162.8
[M+K]+ 268.98805 151.3
[M+H-H2O]+ 213.02215 139.7
[M+HCOO]- 275.02309 162.0
[M+CH3COO]- 289.03874 182.7
[M+Na-2H]- 250.99956 149.0
[M]+ 230.02434 149.7
[M]- 230.02544 149.7
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