CID 11391023

Benzyl 6-oxohexylcarbamate

Structural Information

Molecular Formula
C14H19NO3
SMILES
C1=CC=C(C=C1)COC(=O)NCCCCCC=O
InChI
InChI=1S/C14H19NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,11H,1-2,6-7,10,12H2,(H,15,17)
InChIKey
XPGMGPSEWHRDSL-UHFFFAOYSA-N
Compound name
benzyl N-(6-oxohexyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

249.13649 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 158.7
[M+Na]+ 272.12571 163.3
[M-H]- 248.12921 161.3
[M+NH4]+ 267.17031 175.3
[M+K]+ 288.09965 161.0
[M+H-H2O]+ 232.13375 151.3
[M+HCOO]- 294.13469 182.7
[M+CH3COO]- 308.15034 195.1
[M+Na-2H]- 270.11116 163.2
[M]+ 249.13594 161.7
[M]- 249.13704 161.7
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