CID 12689978

2-(3,5-dichlorophenyl)acetonitrile

Structural Information

Molecular Formula
C8H5Cl2N
SMILES
C1=C(C=C(C=C1Cl)Cl)CC#N
InChI
InChI=1S/C8H5Cl2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey
DLAKEJZPXICNSC-UHFFFAOYSA-N
Compound name
2-(3,5-dichlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

266
Patents

184.9799 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.98718 134.6
[M+Na]+ 207.96912 147.7
[M-H]- 183.97262 137.8
[M+NH4]+ 203.01372 154.1
[M+K]+ 223.94306 141.3
[M+H-H2O]+ 167.97716 124.9
[M+HCOO]- 229.97810 147.2
[M+CH3COO]- 243.99375 192.7
[M+Na-2H]- 205.95457 140.4
[M]+ 184.97935 132.6
[M]- 184.98045 132.6
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