CID 89407461

Benzyl n-(hex-5-yn-1-yl)carbamate

Structural Information

Molecular Formula
C14H17NO2
SMILES
C#CCCCCNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H17NO2/c1-2-3-4-8-11-15-14(16)17-12-13-9-6-5-7-10-13/h1,5-7,9-10H,3-4,8,11-12H2,(H,15,16)
InChIKey
CVYSNJHVKMVWDJ-UHFFFAOYSA-N
Compound name
benzyl N-hex-5-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

231.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 155.7
[M+Na]+ 254.11515 163.2
[M-H]- 230.11865 157.0
[M+NH4]+ 249.15975 171.1
[M+K]+ 270.08909 158.9
[M+H-H2O]+ 214.12319 142.8
[M+HCOO]- 276.12413 173.5
[M+CH3COO]- 290.13978 199.2
[M+Na-2H]- 252.10060 159.2
[M]+ 231.12538 151.7
[M]- 231.12648 151.7
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