CID 4280

3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C11H15NO6S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N(CCO)CCO)C(=O)O
InChI
InChI=1S/C11H15NO6S/c13-6-4-12(5-7-14)19(17,18)10-3-1-2-9(8-10)11(15)16/h1-3,8,13-14H,4-7H2,(H,15,16)
InChIKey
VSAROEOXRAJEFU-UHFFFAOYSA-N
Compound name
3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

289.062 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06928 161.8
[M+Na]+ 312.05122 168.7
[M+NH4]+ 307.09582 165.8
[M+K]+ 328.02516 165.3
[M-H]- 288.05472 159.4
[M+Na-2H]- 310.03667 163.7
[M]+ 289.06145 162.0
[M]- 289.06255 162.0
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