CID 3839527

4-(3,4-dimethylbenzenesulfonamido)butanoic acid

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)NCCCC(=O)O)C
InChI
InChI=1S/C12H17NO4S/c1-9-5-6-11(8-10(9)2)18(16,17)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKey
GOFYWSSBNXVGIW-UHFFFAOYSA-N
Compound name
4-[(3,4-dimethylphenyl)sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.08783 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09511 159.0
[M+Na]+ 294.07705 165.9
[M-H]- 270.08055 161.3
[M+NH4]+ 289.12165 174.8
[M+K]+ 310.05099 162.4
[M+H-H2O]+ 254.08509 152.8
[M+HCOO]- 316.08603 175.4
[M+CH3COO]- 330.10168 195.8
[M+Na-2H]- 292.06250 161.0
[M]+ 271.08728 162.6
[M]- 271.08838 162.6
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.