CID 53425200

Schembl11420806

Structural Information

Molecular Formula

C₁₃H₁₉N

SMILES

CC1CC2C(C2(C)C)CC1C=CC#N

InChI

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

InChIKey

RCAHNKBVXSNLBI-UHFFFAOYSA-N

Compound name

3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 189.15175 Da
Monoisotopic Mass: 3.6
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]+	190.15903	140.8
[M+Na]+	212.14097	157.0
[M-H]-	188.14447	148.1
[M+NH4]+	207.18557	159.6
[M+K]+	228.11491	148.9
[M+H-H2O]+	172.14901	133.1
[M+HCOO]-	234.14995	158.6
[M+CH3COO]-	248.16560	201.3
[M+Na-2H]-	210.12642	147.0
[M]+	189.15120	139.6
[M]-	189.15230	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe