CID 36151

3-methyl-1-pentyn-3-yl carbanilate

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCC(C)(C#C)OC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C13H15NO2/c1-4-13(3,5-2)16-12(15)14-11-9-7-6-8-10-11/h1,6-10H,5H2,2-3H3,(H,14,15)
InChIKey
WAFZITIKYSEYOM-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.11028 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 155.2
[M+Na]+ 240.09950 163.3
[M-H]- 216.10300 156.9
[M+NH4]+ 235.14410 171.2
[M+K]+ 256.07344 159.8
[M+H-H2O]+ 200.10754 143.0
[M+HCOO]- 262.10848 171.8
[M+CH3COO]- 276.12413 196.8
[M+Na-2H]- 238.08495 159.4
[M]+ 217.10973 150.3
[M]- 217.11083 150.3
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.