CID 871288

418775-65-2

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]+ 272.095106 158.2
[M+Na]+ 294.077048 165.3
[M-H]- 270.080554 162.1
[M+NH4]+ 289.121653 174.8
[M+K]+ 310.050988 163.3
[M+H-H2O]+ 254.085090 152.0
[M+HCOO]- 316.086031 175.1
[M+CH3COO]- 330.101681 199.2
[M+Na-2H]- 292.062496 159.6
[M]+ 271.08728142 163.2
[M]- 271.08837858 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.