CID 3020093

84712-88-9

Structural Information

Molecular Formula
C11H13NO6S
SMILES
CC(=O)NC1=C(C=CC(=C1)S(=O)(=O)CCO)C(=O)O
InChI
InChI=1S/C11H13NO6S/c1-7(14)12-10-6-8(19(17,18)5-4-13)2-3-9(10)11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKey
YGPJTGQFHGCTNC-UHFFFAOYSA-N
Compound name
2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.04636 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.053636 159.4
[M+Na]+ 310.035578 165.8
[M-H]- 286.039084 160.4
[M+NH4]+ 305.080183 173.5
[M+K]+ 326.009518 162.9
[M+H-H2O]+ 270.043620 153.4
[M+HCOO]- 332.044561 174.2
[M+CH3COO]- 346.060211 194.5
[M+Na-2H]- 308.021026 160.9
[M]+ 287.04581142 162.3
[M]- 287.04690858 162.3
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.