CID 79229

5327-02-6

Structural Information

Molecular Formula
C9H17NO
SMILES
CCCCCCOCCC#N
InChI
InChI=1S/C9H17NO/c1-2-3-4-5-8-11-9-6-7-10/h2-6,8-9H2,1H3
InChIKey
CVGVUZQHVVQSRO-UHFFFAOYSA-N
Compound name
3-hexoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

155.13101 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.13829 131.3
[M+Na]+ 178.12023 139.4
[M-H]- 154.12373 131.8
[M+NH4]+ 173.16483 150.7
[M+K]+ 194.09417 138.6
[M+H-H2O]+ 138.12827 120.0
[M+HCOO]- 200.12921 151.3
[M+CH3COO]- 214.14486 192.0
[M+Na-2H]- 176.10568 137.3
[M]+ 155.13046 130.2
[M]- 155.13156 130.2
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.