CID 7130597

3-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C10H9NO4S
SMILES
C#CCNS(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C10H9NO4S/c1-2-6-11-16(14,15)9-5-3-4-8(7-9)10(12)13/h1,3-5,7,11H,6H2,(H,12,13)
InChIKey
JXDOWVPMLOMFRR-UHFFFAOYSA-N
Compound name
3-(prop-2-ynylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.02522 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.032496 160.1
[M+Na]+ 262.014438 169.6
[M-H]- 238.017944 161.6
[M+NH4]+ 257.059043 175.0
[M+K]+ 277.988378 165.8
[M+H-H2O]+ 222.022480 148.3
[M+HCOO]- 284.023421 171.8
[M+CH3COO]- 298.039071 194.4
[M+Na-2H]- 259.999886 161.8
[M]+ 239.02467142 156.3
[M]- 239.02576858 156.3
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.