CID 3484395

Benzyl 6-aminohexanoate hydrochloride

Structural Information

Molecular Formula
C13H19NO2
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCN
InChI
InChI=1S/C13H19NO2/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,14H2
InChIKey
HTJFVAIXONBPGF-UHFFFAOYSA-N
Compound name
benzyl 6-aminohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

292
Patents

221.14159 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 152.8
[M+Na]+ 244.130808 157.7
[M-H]- 220.134314 155.1
[M+NH4]+ 239.175413 170.4
[M+K]+ 260.104748 155.2
[M+H-H2O]+ 204.138850 145.8
[M+HCOO]- 266.139791 176.1
[M+CH3COO]- 280.155441 190.9
[M+Na-2H]- 242.116256 156.8
[M]+ 221.14104142 153.8
[M]- 221.14213858 153.8
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