CID 74000

(2,2-dichloroethyl)benzene

Structural Information

Molecular Formula
C8H8Cl2
SMILES
C1=CC=C(C=C1)CC(Cl)Cl
InChI
InChI=1S/C8H8Cl2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
NGQTUWCDHLILAX-UHFFFAOYSA-N
Compound name
2,2-dichloroethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

323
Patents

174.0003 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00758 131.7
[M+Na]+ 196.98952 146.9
[M+NH4]+ 192.03412 142.3
[M+K]+ 212.96346 138.3
[M-H]- 172.99302 134.8
[M+Na-2H]- 194.97497 140.5
[M]+ 173.99975 135.5
[M]- 174.00085 135.5
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