CID 12720707

3-hydroxy-3-methylpentanedinitrile

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC(CC#N)(CC#N)O
InChI
InChI=1S/C6H8N2O/c1-6(9,2-4-7)3-5-8/h9H,2-3H2,1H3
InChIKey
JMYCGBHPZNFSLX-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methylpentanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

124.06366 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 141.8
[M+Na]+ 147.05288 150.7
[M-H]- 123.05638 143.6
[M+NH4]+ 142.09748 156.2
[M+K]+ 163.02682 150.1
[M+H-H2O]+ 107.06092 128.3
[M+HCOO]- 169.06186 153.2
[M+CH3COO]- 183.07751 206.5
[M+Na-2H]- 145.03833 145.5
[M]+ 124.06311 134.1
[M]- 124.06421 134.1
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