CID 230529

1,4-bis(chloromethyl)-2,5-diethoxy-benzene

Structural Information

Molecular Formula
C12H16Cl2O2
SMILES
CCOC1=CC(=C(C=C1CCl)OCC)CCl
InChI
InChI=1S/C12H16Cl2O2/c1-3-15-11-5-10(8-14)12(16-4-2)6-9(11)7-13/h5-6H,3-4,7-8H2,1-2H3
InChIKey
PXKGXXCANCSLDC-UHFFFAOYSA-N
Compound name
1,4-bis(chloromethyl)-2,5-diethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

262.05273 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06001 154.0
[M+Na]+ 285.04195 164.0
[M-H]- 261.04545 157.2
[M+NH4]+ 280.08655 172.9
[M+K]+ 301.01589 159.0
[M+H-H2O]+ 245.04999 149.8
[M+HCOO]- 307.05093 168.3
[M+CH3COO]- 321.06658 196.1
[M+Na-2H]- 283.02740 157.4
[M]+ 262.05218 161.9
[M]- 262.05328 161.9
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