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]+ 176.143376 139.7
[M+Na]+ 198.125318 150.6
[M-H]- 174.128824 143.6
[M+NH4]+ 193.169923 162.1
[M+K]+ 214.099258 145.9
[M+H-H2O]+ 158.133360 128.9
[M+HCOO]- 220.134301 159.5
[M+CH3COO]- 234.149951 194.6
[M+Na-2H]- 196.110766 143.2
[M]+ 175.13555142 135.4
[M]- 175.13664858 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.