CID 12275

1,3-bis(chloromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2109
Patents

174.0003 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00758 130.8
[M+Na]+ 196.98952 146.7
[M+NH4]+ 192.03412 141.5
[M+K]+ 212.96346 137.5
[M-H]- 172.99302 134.2
[M+Na-2H]- 194.97497 139.8
[M]+ 173.99975 134.8
[M]- 174.00085 134.8
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