CID 227398

2-cycloheptylacetonitrile

Structural Information

Molecular Formula
C9H15N
SMILES
C1CCCC(CC1)CC#N
InChI
InChI=1S/C9H15N/c10-8-7-9-5-3-1-2-4-6-9/h9H,1-7H2
InChIKey
KJMMTXAYZTXUQO-UHFFFAOYSA-N
Compound name
2-cycloheptylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

137.12045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.127726 125.0
[M+Na]+ 160.109668 130.2
[M-H]- 136.113174 128.6
[M+NH4]+ 155.154273 143.1
[M+K]+ 176.083608 131.4
[M+H-H2O]+ 120.117710 114.3
[M+HCOO]- 182.118651 141.6
[M+CH3COO]- 196.134301 188.6
[M+Na-2H]- 158.095116 130.2
[M]+ 137.11990142 114.0
[M]- 137.12099858 114.0
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