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

68
Patents

124.06366 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 141.8
[M+Na]+ 147.052878 150.7
[M-H]- 123.056384 143.6
[M+NH4]+ 142.097483 156.2
[M+K]+ 163.026818 150.1
[M+H-H2O]+ 107.060920 128.3
[M+HCOO]- 169.061861 153.2
[M+CH3COO]- 183.077511 206.5
[M+Na-2H]- 145.038326 145.5
[M]+ 124.06311142 134.1
[M]- 124.06420858 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