CID 61562688

4-cyclopropyl-3-oxobutanenitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CC1CC(=O)CC#N
InChI
InChI=1S/C7H9NO/c8-4-3-7(9)5-6-1-2-6/h6H,1-3,5H2
InChIKey
ROMUGNYSBLAWAK-UHFFFAOYSA-N
Compound name
4-cyclopropyl-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

123.06841 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 121.9
[M+Na]+ 146.05763 136.7
[M-H]- 122.06113 128.4
[M+NH4]+ 141.10223 139.5
[M+K]+ 162.03157 132.0
[M+H-H2O]+ 106.06567 112.7
[M+HCOO]- 168.06661 143.7
[M+CH3COO]- 182.08226 188.1
[M+Na-2H]- 144.04308 129.6
[M]+ 123.06786 121.7
[M]- 123.06896 121.7
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