CID 3018140

3-(2,6-dichlorophenyl)-3-oxopropiononitrile

Structural Information

Molecular Formula
C9H5Cl2NO
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)CC#N)Cl
InChI
InChI=1S/C9H5Cl2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
InChIKey
KCHWJFVEFMTLFE-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

212.97482 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.98210 141.3
[M+Na]+ 235.96404 154.0
[M-H]- 211.96754 144.6
[M+NH4]+ 231.00864 159.7
[M+K]+ 251.93798 147.8
[M+H-H2O]+ 195.97208 131.5
[M+HCOO]- 257.97302 153.2
[M+CH3COO]- 271.98867 197.1
[M+Na-2H]- 233.94949 145.5
[M]+ 212.97427 139.8
[M]- 212.97537 139.8
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