CID 12334155

3-chloro-4-(chloromethyl)benzonitrile

Structural Information

Molecular Formula
C8H5Cl2N
SMILES
C1=CC(=C(C=C1C#N)Cl)CCl
InChI
InChI=1S/C8H5Cl2N/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey
WVZDCUOCGWRHML-UHFFFAOYSA-N
Compound name
3-chloro-4-(chloromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

184.9799 Da
Monoisotopic Mass

2.9
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

No literature data available for this compound.

Patent stripe

patents stripe