CID 506093

Chembl130748

Structural Information

Molecular Formula
C10H14N2O5S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)O)C(CN)O
InChI
InChI=1S/C10H14N2O5S/c1-18(16,17)12-8-3-2-6(10(14)15)4-7(8)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3,(H,14,15)
InChIKey
LOXCJQTVAQKLTJ-UHFFFAOYSA-N
Compound name
3-(2-amino-1-hydroxyethyl)-4-(methanesulfonamido)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

274.06235 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06963 157.1
[M+Na]+ 297.05157 162.7
[M-H]- 273.05507 157.5
[M+NH4]+ 292.09617 171.0
[M+K]+ 313.02551 159.7
[M+H-H2O]+ 257.05961 150.7
[M+HCOO]- 319.06055 172.0
[M+CH3COO]- 333.07620 195.6
[M+Na-2H]- 295.03702 158.2
[M]+ 274.06180 157.0
[M]- 274.06290 157.0
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.