CID 2758063

3-(3,4-dichlorophenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H5Cl2NO
SMILES
C1=CC(=C(C=C1C(=O)CC#N)Cl)Cl
InChI
InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKey
HUEULXLHYYYTTP-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

212.97482 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

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