CID 85576

3-octoxypropanenitrile

Structural Information

Molecular Formula
C11H21NO
SMILES
CCCCCCCCOCCC#N
InChI
InChI=1S/C11H21NO/c1-2-3-4-5-6-7-10-13-11-8-9-12/h2-8,10-11H2,1H3
InChIKey
JUBCYGQFVNMTIM-UHFFFAOYSA-N
Compound name
3-octoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

183.16231 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.169586 139.2
[M+Na]+ 206.151528 146.5
[M-H]- 182.155034 139.4
[M+NH4]+ 201.196133 157.6
[M+K]+ 222.125468 145.2
[M+H-H2O]+ 166.159570 127.5
[M+HCOO]- 228.160511 158.6
[M+CH3COO]- 242.176161 197.5
[M+Na-2H]- 204.136976 144.2
[M]+ 183.16176142 138.7
[M]- 183.16285858 138.7
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