CID 171366237

Lithium (1e)-2-cyano-3-methylbut-1-en-1-olate

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(C)/C(=C\O)/C#N
InChI
InChI=1S/C6H9NO/c1-5(2)6(3-7)4-8/h4-5,8H,1-2H3/b6-4-
InChIKey
VJLKUGJUZHWPFE-XQRVVYSFSA-N
Compound name
(2E)-2-(hydroxymethylidene)-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

111.06841 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 124.0
[M+Na]+ 134.05763 132.6
[M-H]- 110.06113 123.9
[M+NH4]+ 129.10223 144.1
[M+K]+ 150.03157 132.0
[M+H-H2O]+ 94.065670 113.5
[M+HCOO]- 156.06661 141.7
[M+CH3COO]- 170.08226 181.4
[M+Na-2H]- 132.04308 128.1
[M]+ 111.06786 118.0
[M]- 111.06896 118.0
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

No patent data available for this compound.