CID 871288

5-[(diethylamino)sulfonyl]-2-methylbenzoic acid

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)C(=O)O
InChI
InChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKey
FDWQMZGFHPGMPJ-UHFFFAOYSA-N
Compound name
5-(diethylsulfamoyl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.08783 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09511 158.2
[M+Na]+ 294.07705 165.3
[M-H]- 270.08055 162.1
[M+NH4]+ 289.12165 174.8
[M+K]+ 310.05099 163.3
[M+H-H2O]+ 254.08509 152.0
[M+HCOO]- 316.08603 175.1
[M+CH3COO]- 330.10168 199.2
[M+Na-2H]- 292.06250 159.6
[M]+ 271.08728 163.2
[M]- 271.08838 163.2
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.