CID 107230

4131-68-4

Structural Information

Molecular Formula
C7H13NO
SMILES
CC(C)CC(C)(C#N)O
InChI
InChI=1S/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3
InChIKey
DWZKXPAWEWMLEJ-UHFFFAOYSA-N
Compound name
2-hydroxy-2,4-dimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

137
Patents

127.09972 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 129.6
[M+Na]+ 150.088938 138.0
[M-H]- 126.092444 129.6
[M+NH4]+ 145.133543 149.3
[M+K]+ 166.062878 137.8
[M+H-H2O]+ 110.096980 119.4
[M+HCOO]- 172.097921 146.4
[M+CH3COO]- 186.113571 185.1
[M+Na-2H]- 148.074386 134.9
[M]+ 127.09917142 124.8
[M]- 127.10026858 124.8
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