CID 15132883

2-chloro-3-(hydroxymethyl)-4-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)CO
InChI
InChI=1S/C9H9ClO5S/c1-16(14,15)7-3-2-5(9(12)13)8(10)6(7)4-11/h2-3,11H,4H2,1H3,(H,12,13)
InChIKey
QTKTXHBKGBSIGF-UHFFFAOYSA-N
Compound name
2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

15
Patents

263.98593 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.993206 148.1
[M+Na]+ 286.975148 158.1
[M-H]- 262.978654 150.3
[M+NH4]+ 282.019753 165.1
[M+K]+ 302.949088 153.5
[M+H-H2O]+ 246.983190 144.6
[M+HCOO]- 308.984131 159.0
[M+CH3COO]- 322.999781 186.6
[M+Na-2H]- 284.960596 150.1
[M]+ 263.98538142 153.5
[M]- 263.98647858 153.5
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