CID 85833

15373-31-6

Structural Information

Molecular Formula

C₁₀H₁₅N

SMILES

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

InChI

InChI=1S/C10H15N/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9H,5-6H2,1-3H3

InChIKey

YYJOTFQPYNOYAB-UHFFFAOYSA-N

Compound name

2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 171
Patents: 149.12045 Da
Monoisotopic Mass: 2.1
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]+	150.12773	131.5
[M+Na]+	172.10967	142.7
[M-H]-	148.11317	135.6
[M+NH4]+	167.15427	154.8
[M+K]+	188.08361	139.1
[M+H-H2O]+	132.11771	121.0
[M+HCOO]-	194.11865	151.7
[M+CH3COO]-	208.13430	190.6
[M+Na-2H]-	170.09512	136.0
[M]+	149.11990	127.2
[M]-	149.12100	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe