CID 76690

3,4-dichlorophenylacetonitrile

Structural Information

Molecular Formula
C8H5Cl2N
SMILES
C1=CC(=C(C=C1CC#N)Cl)Cl
InChI
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey
QWZNCAFWRZZJMA-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1118
Patents

184.9799 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.98718 130.7
[M+Na]+ 207.96912 145.6
[M+NH4]+ 203.01372 137.4
[M+K]+ 223.94306 134.7
[M-H]- 183.97262 126.7
[M+Na-2H]- 205.95457 136.7
[M]+ 184.97935 131.6
[M]- 184.98045 131.6
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