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

57
Patents

285.1035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 163.4
[M+Na]+ 308.09272 168.4
[M-H]- 284.09622 165.3
[M+NH4]+ 303.13732 178.2
[M+K]+ 324.06666 165.8
[M+H-H2O]+ 268.10076 157.1
[M+HCOO]- 330.10170 177.4
[M+CH3COO]- 344.11735 199.4
[M+Na-2H]- 306.07817 163.4
[M]+ 285.10295 165.8
[M]- 285.10405 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