CID 303425

3-(prop-2-yn-1-yloxy)propanenitrile

Structural Information

Molecular Formula
C6H7NO
SMILES
C#CCOCCC#N
InChI
InChI=1S/C6H7NO/c1-2-5-8-6-3-4-7/h1H,3,5-6H2
InChIKey
CRUYGVGJZNUPRI-UHFFFAOYSA-N
Compound name
3-prop-2-ynoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

109.052765 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 131.8
[M+Na]+ 132.04198 141.6
[M-H]- 108.04549 133.7
[M+NH4]+ 127.08659 147.1
[M+K]+ 148.01592 140.2
[M+H-H2O]+ 92.050025 118.6
[M+HCOO]- 154.05097 144.0
[M+CH3COO]- 168.06662 203.3
[M+Na-2H]- 130.02743 136.0
[M]+ 109.05222 125.4
[M]- 109.05331 125.4
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