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]+ 264.99321 148.1
[M+Na]+ 286.97515 158.1
[M-H]- 262.97865 150.3
[M+NH4]+ 282.01975 165.1
[M+K]+ 302.94909 153.5
[M+H-H2O]+ 246.98319 144.6
[M+HCOO]- 308.98413 159.0
[M+CH3COO]- 322.99978 186.6
[M+Na-2H]- 284.96060 150.1
[M]+ 263.98538 153.5
[M]- 263.98648 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.