CID 11480402

5-oxopentanenitrile

Structural Information

Molecular Formula
C5H7NO
SMILES
C(CC=O)CC#N
InChI
InChI=1S/C5H7NO/c6-4-2-1-3-5-7/h5H,1-3H2
InChIKey
FNEARBHZFXEPFD-UHFFFAOYSA-N
Compound name
5-oxopentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

97.052765 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 115.2
[M+Na]+ 120.04198 125.0
[M-H]- 96.045489 116.4
[M+NH4]+ 115.08659 136.5
[M+K]+ 136.01592 124.6
[M+H-H2O]+ 80.050025 104.6
[M+HCOO]- 142.05097 136.4
[M+CH3COO]- 156.06662 180.3
[M+Na-2H]- 118.02743 123.0
[M]+ 97.052216 112.0
[M]- 97.053314 112.0
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