CID 154655532

4-chloro-2,2-dimethyl-3-oxobutanenitrile

Structural Information

Molecular Formula
C6H8ClNO
SMILES
CC(C)(C#N)C(=O)CCl
InChI
InChI=1S/C6H8ClNO/c1-6(2,4-8)5(9)3-7/h3H2,1-2H3
InChIKey
YJNHEAFOSUASDT-UHFFFAOYSA-N
Compound name
4-chloro-2,2-dimethyl-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

145.02943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.036706 129.3
[M+Na]+ 168.018648 139.7
[M-H]- 144.022154 130.7
[M+NH4]+ 163.063253 149.7
[M+K]+ 183.992588 137.7
[M+H-H2O]+ 128.026690 119.9
[M+HCOO]- 190.027631 143.9
[M+CH3COO]- 204.043281 187.4
[M+Na-2H]- 166.004096 135.2
[M]+ 145.02888142 126.9
[M]- 145.02997858 126.9
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