CID 40897

3,3-dimethylcyclobutanecarbonitrile

Structural Information

Molecular Formula

C₇H₁₁N

SMILES

CC1(CC(C1)C#N)C

InChI

InChI=1S/C7H11N/c1-7(2)3-6(4-7)5-8/h6H,3-4H2,1-2H3

InChIKey

JGQKDUIQJBOXRM-UHFFFAOYSA-N

Compound name

3,3-dimethylcyclobutane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 109.08915 Da
Monoisotopic Mass: 1.6
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]+	110.096426	116.6
[M+Na]+	132.078368	125.7
[M-H]-	108.081874	121.1
[M+NH4]+	127.122973	133.8
[M+K]+	148.052308	128.0
[M+H-H2O]+	92.086410	102.9
[M+HCOO]-	154.087351	135.6
[M+CH3COO]-	168.103001	186.7
[M+Na-2H]-	130.063816	123.8
[M]+	109.08860142	119.4
[M]-	109.08969858	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe