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

50
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 164.0
[M+Na]+ 308.09272 169.6
[M-H]- 284.09622 165.7
[M+NH4]+ 303.13732 178.9
[M+K]+ 324.06666 165.8
[M+H-H2O]+ 268.10076 157.3
[M+HCOO]- 330.10170 180.1
[M+CH3COO]- 344.11735 197.6
[M+Na-2H]- 306.07817 166.1
[M]+ 285.10295 167.5
[M]- 285.10405 167.5
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