CID 2783677

N-carbobenzoxy-1,4-diaminobutane hydrochloride

Structural Information

Molecular Formula
C12H18N2O2
SMILES
C1=CC=C(C=C1)COC(=O)NCCCCN
InChI
InChI=1S/C12H18N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H,14,15)
InChIKey
IZGKHHFFYLRBPL-UHFFFAOYSA-N
Compound name
benzyl N-(4-aminobutyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

315
Patents

222.13683 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 151.6
[M+Na]+ 245.12605 156.0
[M-H]- 221.12955 154.0
[M+NH4]+ 240.17065 168.8
[M+K]+ 261.09999 153.9
[M+H-H2O]+ 205.13409 144.3
[M+HCOO]- 267.13503 176.3
[M+CH3COO]- 281.15068 192.3
[M+Na-2H]- 243.11150 156.5
[M]+ 222.13628 151.4
[M]- 222.13738 151.4
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