CID 44150417

72214-40-5

Structural Information

Molecular Formula

C₁₃H₁₉N

SMILES

CC1CCC2C(C2(C1)/C=C/C#N)(C)C

InChI

InChI=1S/C13H19N/c1-10-5-6-11-12(2,3)13(11,9-10)7-4-8-14/h4,7,10-11H,5-6,9H2,1-3H3/b7-4+

InChIKey

ZKOZRKAKTFRKJP-QPJJXVBHSA-N

Compound name

(E)-3-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.15175 Da
Monoisotopic Mass: 3.9
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]+	190.159026	142.3
[M+Na]+	212.140968	158.6
[M-H]-	188.144474	149.7
[M+NH4]+	207.185573	162.5
[M+K]+	228.114908	150.7
[M+H-H2O]+	172.149010	135.2
[M+HCOO]-	234.149951	159.8
[M+CH3COO]-	248.165601	200.1
[M+Na-2H]-	210.126416	149.9
[M]+	189.15120142	141.2
[M]-	189.15229858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.