CID 18978024

4-methyl-3-oxohexanenitrile

Structural Information

Molecular Formula
C7H11NO
SMILES
CCC(C)C(=O)CC#N
InChI
InChI=1S/C7H11NO/c1-3-6(2)7(9)4-5-8/h6H,3-4H2,1-2H3
InChIKey
XWIHHAWAPXYFOX-UHFFFAOYSA-N
Compound name
4-methyl-3-oxohexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

125.08406 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.09134 125.9
[M+Na]+ 148.07328 134.5
[M-H]- 124.07678 126.9
[M+NH4]+ 143.11788 146.1
[M+K]+ 164.04722 134.4
[M+H-H2O]+ 108.08132 115.0
[M+HCOO]- 170.08226 144.7
[M+CH3COO]- 184.09791 187.2
[M+Na-2H]- 146.05873 130.2
[M]+ 125.08351 122.1
[M]- 125.08461 122.1
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