CID 12171

1,4-bis(chloromethyl)benzene

Structural Information

Molecular Formula
C8H8Cl2
SMILES
C1=CC(=CC=C1CCl)CCl
InChI
InChI=1S/C8H8Cl2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2
InChIKey
ZZHIDJWUJRKHGX-UHFFFAOYSA-N
Compound name
1,4-bis(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

6956
Patents

174.0003 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe