CID 5463804

2-benzyl-2-methyl-3-butenitrile

Structural Information

Molecular Formula

C₁₂H₁₃N

SMILES

CC(CC1=CC=CC=C1)(C=C)C#N

InChI

InChI=1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3

InChIKey

UKLOORXNVRHFRM-UHFFFAOYSA-N

Compound name

2-benzyl-2-methylbut-3-enenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 130
Patents: 171.1048 Da
Monoisotopic Mass: 3.1
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]+	172.11208	142.9
[M+Na]+	194.09402	152.1
[M-H]-	170.09752	146.0
[M+NH4]+	189.13862	161.3
[M+K]+	210.06796	148.1
[M+H-H2O]+	154.10206	131.0
[M+HCOO]-	216.10300	161.7
[M+CH3COO]-	230.11865	193.4
[M+Na-2H]-	192.07947	149.3
[M]+	171.10425	137.7
[M]-	171.10535	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe