CID 95822

78521-39-8

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)O
InChI
InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)
InChIKey
GLKZGJGPYOFPKV-UHFFFAOYSA-N
Compound name
6-[(4-methylphenyl)sulfonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

285.1035 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 165.1
[M+Na]+ 308.09272 173.5
[M+NH4]+ 303.13732 170.5
[M+K]+ 324.06666 167.3
[M-H]- 284.09622 164.5
[M+Na-2H]- 306.07817 168.3
[M]+ 285.10295 166.3
[M]- 285.10405 166.3
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