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

6
Patents

145.02943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.03671 129.3
[M+Na]+ 168.01865 139.7
[M-H]- 144.02215 130.7
[M+NH4]+ 163.06325 149.7
[M+K]+ 183.99259 137.7
[M+H-H2O]+ 128.02669 119.9
[M+HCOO]- 190.02763 143.9
[M+CH3COO]- 204.04328 187.4
[M+Na-2H]- 166.00410 135.2
[M]+ 145.02888 126.9
[M]- 145.02998 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