CID 70388

6-benzamidohexanoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
C1=CC=C(C=C1)C(=O)NCCCCCC(=O)O
InChI
InChI=1S/C13H17NO3/c15-12(16)9-5-2-6-10-14-13(17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16)
InChIKey
LFCIOBCYMAQQBT-UHFFFAOYSA-N
Compound name
6-benzamidohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

64
Patents

235.12085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.8
[M+Na]+ 258.11007 159.1
[M-H]- 234.11357 156.3
[M+NH4]+ 253.15467 171.1
[M+K]+ 274.08401 156.6
[M+H-H2O]+ 218.11811 147.9
[M+HCOO]- 280.11905 176.6
[M+CH3COO]- 294.13470 191.1
[M+Na-2H]- 256.09552 158.1
[M]+ 235.12030 155.0
[M]- 235.12140 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe