CID 2779124

3-hydroxy-4-methylpentanenitrile

Structural Information

Molecular Formula
C6H11NO
SMILES
CC(C)C(CC#N)O
InChI
InChI=1S/C6H11NO/c1-5(2)6(8)3-4-7/h5-6,8H,3H2,1-2H3
InChIKey
GFNKFZXGNLHVMK-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

113.08406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 123.9
[M+Na]+ 136.07328 132.2
[M-H]- 112.07678 123.8
[M+NH4]+ 131.11788 143.9
[M+K]+ 152.04722 132.1
[M+H-H2O]+ 96.081320 113.3
[M+HCOO]- 158.08226 141.5
[M+CH3COO]- 172.09791 182.9
[M+Na-2H]- 134.05873 128.1
[M]+ 113.08351 118.6
[M]- 113.08461 118.6
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