CID 93724

2,6,6-trimethyl-1-cyclohexene-1-acetonitrile

Structural Information

Molecular Formula
C11H17N
SMILES
CC1=C(C(CCC1)(C)C)CC#N
InChI
InChI=1S/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h4-7H2,1-3H3
InChIKey
UYIKUHRHWRRKCH-UHFFFAOYSA-N
Compound name
2-(2,6,6-trimethylcyclohexen-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

163.1361 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.14338 134.8
[M+Na]+ 186.12532 144.8
[M-H]- 162.12882 138.7
[M+NH4]+ 181.16992 156.0
[M+K]+ 202.09926 141.3
[M+H-H2O]+ 146.13336 124.2
[M+HCOO]- 208.13430 152.9
[M+CH3COO]- 222.14995 193.5
[M+Na-2H]- 184.11077 140.0
[M]+ 163.13555 129.0
[M]- 163.13665 129.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe