CID 112012

10141-15-8

Structural Information

Molecular Formula
C9H17NO2
SMILES
CC(CC(C)(C)O)OCCC#N
InChI
InChI=1S/C9H17NO2/c1-8(7-9(2,3)11)12-6-4-5-10/h8,11H,4,6-7H2,1-3H3
InChIKey
MYZYATBOEKPPPB-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-4-methylpentan-2-yl)oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.12593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.13321 139.8
[M+Na]+ 194.11515 147.4
[M-H]- 170.11865 139.4
[M+NH4]+ 189.15975 157.9
[M+K]+ 210.08909 147.3
[M+H-H2O]+ 154.12319 129.0
[M+HCOO]- 216.12413 156.2
[M+CH3COO]- 230.13978 192.3
[M+Na-2H]- 192.10060 144.2
[M]+ 171.12538 137.0
[M]- 171.12648 137.0
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.