CID 43140819

1094404-86-0

Structural Information

Molecular Formula
C10H12O5S
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)CCO
InChI
InChI=1S/C10H12O5S/c1-7-2-3-8(10(12)13)6-9(7)16(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKey
NUPBEKSKCRCPDC-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.04054 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04782 152.0
[M+Na]+ 267.02976 161.6
[M+NH4]+ 262.07436 157.4
[M+K]+ 283.00370 156.7
[M-H]- 243.03326 150.3
[M+Na-2H]- 265.01521 154.8
[M]+ 244.03999 153.0
[M]- 244.04109 153.0
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

No patent data available for this compound.