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

7
Patents

167.1674 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.17468 141.1
[M+Na]+ 190.15662 147.7
[M-H]- 166.16012 141.5
[M+NH4]+ 185.20122 159.8
[M+K]+ 206.13056 147.1
[M+H-H2O]+ 150.16466 129.7
[M+HCOO]- 212.16560 157.4
[M+CH3COO]- 226.18125 198.0
[M+Na-2H]- 188.14207 142.3
[M]+ 167.16685 137.4
[M]- 167.16795 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