CID 2555975

793690-07-0

Structural Information

Molecular Formula
C13H13NO5S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)NCC2=CC=CO2)C(=O)O
InChI
InChI=1S/C13H13NO5S/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKey
KFEKRAITVQJBTK-UHFFFAOYSA-N
Compound name
5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.05145 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05873 164.1
[M+Na]+ 318.04067 172.0
[M-H]- 294.04417 171.0
[M+NH4]+ 313.08527 179.2
[M+K]+ 334.01461 169.7
[M+H-H2O]+ 278.04871 158.0
[M+HCOO]- 340.04965 182.1
[M+CH3COO]- 354.06530 196.9
[M+Na-2H]- 316.02612 167.1
[M]+ 295.05090 168.5
[M]- 295.05200 168.5
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.