CID 116730

71042-96-1

Structural Information

Molecular Formula
C12H17N
SMILES
CC1=CCC(C1(C)C)C=CCC#N
InChI
InChI=1S/C12H17N/c1-10-7-8-11(12(10,2)3)6-4-5-9-13/h4,6-7,11H,5,8H2,1-3H3
InChIKey
LHCRZELLMJCZOQ-UHFFFAOYSA-N
Compound name
4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.1361 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.14338 139.7
[M+Na]+ 198.12532 150.6
[M-H]- 174.12882 143.6
[M+NH4]+ 193.16992 162.1
[M+K]+ 214.09926 145.9
[M+H-H2O]+ 158.13336 128.9
[M+HCOO]- 220.13430 159.5
[M+CH3COO]- 234.14995 194.6
[M+Na-2H]- 196.11077 143.2
[M]+ 175.13555 135.4
[M]- 175.13665 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.