CID 12587535

1-chloro-2-(2-chloroethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

174.0003 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.007576 130.8
[M+Na]+ 196.989518 140.7
[M-H]- 172.993024 133.8
[M+NH4]+ 192.034123 152.5
[M+K]+ 212.963458 135.6
[M+H-H2O]+ 156.997560 127.2
[M+HCOO]- 218.998501 145.9
[M+CH3COO]- 233.014151 178.4
[M+Na-2H]- 194.974966 137.7
[M]+ 173.99975142 133.6
[M]- 174.00084858 133.6
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