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

420
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 131.1
[M+Na]+ 196.98952 139.9
[M-H]- 172.99302 133.9
[M+NH4]+ 192.03412 152.5
[M+K]+ 212.96346 135.1
[M+H-H2O]+ 156.99756 127.4
[M+HCOO]- 218.99850 145.3
[M+CH3COO]- 233.01415 178.1
[M+Na-2H]- 194.97497 137.5
[M]+ 173.99975 133.0
[M]- 174.00085 133.0
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