CID 82476

3-(2-ethylbutoxy)propanenitrile

Structural Information

Molecular Formula
C9H17NO
SMILES
CCC(CC)COCCC#N
InChI
InChI=1S/C9H17NO/c1-3-9(4-2)8-11-7-5-6-10/h9H,3-5,7-8H2,1-2H3
InChIKey
HHTFLOIAOFXJDD-UHFFFAOYSA-N
Compound name
3-(2-ethylbutoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.13101 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.13829 132.9
[M+Na]+ 178.12023 140.8
[M-H]- 154.12373 133.5
[M+NH4]+ 173.16483 152.2
[M+K]+ 194.09417 140.3
[M+H-H2O]+ 138.12827 121.6
[M+HCOO]- 200.12921 151.9
[M+CH3COO]- 214.14486 192.7
[M+Na-2H]- 176.10568 137.6
[M]+ 155.13046 131.1
[M]- 155.13156 131.1
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.