CID 21953194

Benzyl n-(2-methylbut-3-yn-2-yl)carbamate

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(C)(C#C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H15NO2/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11/h1,5-9H,10H2,2-3H3,(H,14,15)
InChIKey
JPGJBWDZXJKROY-UHFFFAOYSA-N
Compound name
benzyl N-(2-methylbut-3-yn-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

217.11028 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 155.2
[M+Na]+ 240.099498 163.3
[M-H]- 216.103004 156.9
[M+NH4]+ 235.144103 171.2
[M+K]+ 256.073438 159.8
[M+H-H2O]+ 200.107540 143.0
[M+HCOO]- 262.108481 171.8
[M+CH3COO]- 276.124131 196.8
[M+Na-2H]- 238.084946 159.4
[M]+ 217.10973142 150.3
[M]- 217.11082858 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

patents stripe