CID 82611

5-oxohexanenitrile

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(=O)CCCC#N
InChI
InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3
InChIKey
AEVMBQIIZGKQRB-UHFFFAOYSA-N
Compound name
5-oxohexanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

502
Patents

111.06841 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 120.6
[M+Na]+ 134.05763 129.8
[M-H]- 110.06113 121.7
[M+NH4]+ 129.10223 141.4
[M+K]+ 150.03157 129.6
[M+H-H2O]+ 94.065670 109.9
[M+HCOO]- 156.06661 140.6
[M+CH3COO]- 170.08226 183.7
[M+Na-2H]- 132.04308 126.7
[M]+ 111.06786 117.1
[M]- 111.06896 117.1
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