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]+ 260.16451 166.3
[M+Na]+ 282.14645 172.4
[M-H]- 258.14995 167.3
[M+NH4]+ 277.19105 180.5
[M+K]+ 298.12039 168.6
[M+H-H2O]+ 242.15449 153.2
[M+HCOO]- 304.15543 181.6
[M+CH3COO]- 318.17108 206.1
[M+Na-2H]- 280.13190 166.3
[M]+ 259.15668 161.7
[M]- 259.15778 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.