CID 84400

1-phenylcyclobutanecarbonitrile

Structural Information

Molecular Formula

C₁₁H₁₁N

SMILES

C1CC(C1)(C#N)C2=CC=CC=C2

InChI

InChI=1S/C11H11N/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

InChIKey

DHIDUDPFTZJPCQ-UHFFFAOYSA-N

Compound name

1-phenylcyclobutane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 334
Patents: 157.08914 Da
Monoisotopic Mass: 2.5
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]+	158.096416	130.5
[M+Na]+	180.078358	139.3
[M-H]-	156.081864	136.5
[M+NH4]+	175.122963	145.3
[M+K]+	196.052298	138.7
[M+H-H2O]+	140.086400	114.7
[M+HCOO]-	202.087341	149.6
[M+CH3COO]-	216.102991	192.1
[M+Na-2H]-	178.063806	138.1
[M]+	157.08859142	131.8
[M]-	157.08968858	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe