CID 12828792

3-methoxybutanenitrile

Structural Information

Molecular Formula
C5H9NO
SMILES
CC(CC#N)OC
InChI
InChI=1S/C5H9NO/c1-5(7-2)3-4-6/h5H,3H2,1-2H3
InChIKey
WOAZYIVRCPMLHX-UHFFFAOYSA-N
Compound name
3-methoxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

99.06841 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 119.1
[M+Na]+ 122.05763 129.4
[M+NH4]+ 117.10223 124.1
[M+K]+ 138.03157 121.5
[M-H]- 98.061134 111.9
[M+Na-2H]- 120.04308 121.4
[M]+ 99.067861 117.6
[M]- 99.068959 117.6
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