CID 3085858

(trimethylcyclohexenyl)acetonitrile

Structural Information

Molecular Formula
C11H17N
SMILES
C[C@@H]1CC(=CC(C1)(C)C)CC#N
InChI
InChI=1S/C11H17N/c1-9-6-10(4-5-12)8-11(2,3)7-9/h8-9H,4,6-7H2,1-3H3/t9-/m1/s1
InChIKey
AJXXENOFRKHAJD-SECBINFHSA-N
Compound name
2-[(5S)-3,3,5-trimethylcyclohexen-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.1361 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.143376 134.8
[M+Na]+ 186.125318 144.8
[M-H]- 162.128824 138.7
[M+NH4]+ 181.169923 156.0
[M+K]+ 202.099258 141.3
[M+H-H2O]+ 146.133360 124.2
[M+HCOO]- 208.134301 152.9
[M+CH3COO]- 222.149951 193.5
[M+Na-2H]- 184.110766 140.0
[M]+ 163.13555142 129.0
[M]- 163.13664858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.