CID 80231

4-formyl-4-methylvaleronitrile

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

197
Patents

125.08406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 126.7
[M+Na]+ 148.073278 136.0
[M-H]- 124.076784 127.9
[M+NH4]+ 143.117883 147.1
[M+K]+ 164.047218 135.6
[M+H-H2O]+ 108.081320 116.3
[M+HCOO]- 170.082261 145.9
[M+CH3COO]- 184.097911 186.0
[M+Na-2H]- 146.058726 133.7
[M]+ 125.08351142 123.6
[M]- 125.08460858 123.6
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