CID 5708836

78583-86-5

Structural Information

Molecular Formula
C9H5Cl2N
SMILES
C1=CC(=CC=C1/C(=C/C#N)/Cl)Cl
InChI
InChI=1S/C9H5Cl2N/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H/b9-5-
InChIKey
HAOPARUBVPVOCT-UITAMQMPSA-N
Compound name
(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

196.9799 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.98718 140.4
[M+Na]+ 219.96912 152.4
[M-H]- 195.97262 143.3
[M+NH4]+ 215.01372 159.2
[M+K]+ 235.94306 145.5
[M+H-H2O]+ 179.97716 130.4
[M+HCOO]- 241.97810 152.0
[M+CH3COO]- 255.99375 193.8
[M+Na-2H]- 217.95457 145.0
[M]+ 196.97935 137.2
[M]- 196.98045 137.2
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