CID 357888

Nsc617423

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCCCC(C#C)OC(=O)NC(C)C1=CC=CC=C1
InChI
InChI=1S/C16H21NO2/c1-4-6-12-15(5-2)19-16(18)17-13(3)14-10-8-7-9-11-14/h2,7-11,13,15H,4,6,12H2,1,3H3,(H,17,18)
InChIKey
MDBQWBJLGLIFOH-UHFFFAOYSA-N
Compound name
hept-1-yn-3-yl N-(1-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 166.3
[M+Na]+ 282.146448 172.4
[M-H]- 258.149954 167.3
[M+NH4]+ 277.191053 180.5
[M+K]+ 298.120388 168.6
[M+H-H2O]+ 242.154490 153.2
[M+HCOO]- 304.155431 181.6
[M+CH3COO]- 318.171081 206.1
[M+Na-2H]- 280.131896 166.3
[M]+ 259.15668142 161.7
[M]- 259.15777858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.