CID 59562796

3,5,7-trimethyloctanenitrile

Structural Information

Molecular Formula
C11H21N
SMILES
CC(C)CC(C)CC(C)CC#N
InChI
InChI=1S/C11H21N/c1-9(2)7-11(4)8-10(3)5-6-12/h9-11H,5,7-8H2,1-4H3
InChIKey
OTDFVGUYPKJZGN-UHFFFAOYSA-N
Compound name
3,5,7-trimethyloctanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

167.1674 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.174676 141.1
[M+Na]+ 190.156618 147.7
[M-H]- 166.160124 141.5
[M+NH4]+ 185.201223 159.8
[M+K]+ 206.130558 147.1
[M+H-H2O]+ 150.164660 129.7
[M+HCOO]- 212.165601 157.4
[M+CH3COO]- 226.181251 198.0
[M+Na-2H]- 188.142066 142.3
[M]+ 167.16685142 137.4
[M]- 167.16794858 137.4
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

patents stripe