CID 225303

4-oxopentanenitrile

Structural Information

Molecular Formula
C5H7NO
SMILES
CC(=O)CCC#N
InChI
InChI=1S/C5H7NO/c1-5(7)3-2-4-6/h2-3H2,1H3
InChIKey
JFVBCXHSPKJLRP-UHFFFAOYSA-N
Compound name
4-oxopentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

864
Patents

97.052765 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 116.6
[M+Na]+ 120.04198 126.1
[M-H]- 96.045489 117.8
[M+NH4]+ 115.08659 137.8
[M+K]+ 136.01592 126.1
[M+H-H2O]+ 80.050025 106.0
[M+HCOO]- 142.05097 136.9
[M+CH3COO]- 156.06662 181.0
[M+Na-2H]- 118.02743 123.1
[M]+ 97.052216 112.7
[M]- 97.053314 112.7
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