CID 12656145

4,4-dimethylpentanenitrile

Structural Information

Molecular Formula
C7H13N
SMILES
CC(C)(C)CCC#N
InChI
InChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h4-5H2,1-3H3
InChIKey
VXVUDUCBEZFQGY-UHFFFAOYSA-N
Compound name
4,4-dimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3031
Patents

111.1048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.11208 124.8
[M+Na]+ 134.09402 134.0
[M-H]- 110.09752 126.1
[M+NH4]+ 129.13862 146.0
[M+K]+ 150.06796 133.8
[M+H-H2O]+ 94.102060 114.6
[M+HCOO]- 156.10300 143.7
[M+CH3COO]- 170.11865 184.5
[M+Na-2H]- 132.07947 131.9
[M]+ 111.10425 121.1
[M]- 111.10535 121.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe