CID 18442523

100134-82-5

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC(C)(C#N)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H14N2O2/c1-12(2,9-13)14-11(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)

InChIKey

DJQKBMUYZUEUBU-UHFFFAOYSA-N

Compound name

benzyl N-(2-cyanopropan-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 218.10553 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.11281	152.7
[M+Na]+	241.09475	162.4
[M+NH4]+	236.13935	156.2
[M+K]+	257.06869	154.1
[M-H]-	217.09825	146.5
[M+Na-2H]-	239.08020	155.7
[M]+	218.10498	151.3
[M]-	218.10608	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe