CID 240083

4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)O
InChI
InChI=1S/C13H19NO4S/c1-9(2)8-12(13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKey
DNBHSCLUHQKGMD-UHFFFAOYSA-N
Compound name
4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

285.1035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.110776 163.4
[M+Na]+ 308.092718 168.4
[M-H]- 284.096224 165.3
[M+NH4]+ 303.137323 178.2
[M+K]+ 324.066658 165.8
[M+H-H2O]+ 268.100760 157.1
[M+HCOO]- 330.101701 177.4
[M+CH3COO]- 344.117351 199.4
[M+Na-2H]- 306.078166 163.4
[M]+ 285.10295142 165.8
[M]- 285.10404858 165.8
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

patents stripe