CID 4233009

2,5-bis(chloromethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene

Structural Information

Molecular Formula
C17H26Cl2O2
SMILES
CCCCC(CC)COC1=CC(=C(C=C1CCl)OC)CCl
InChI
InChI=1S/C17H26Cl2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3
InChIKey
TXAVEVGYOGQVAN-UHFFFAOYSA-N
Compound name
1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

332.13098 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13826 176.8
[M+Na]+ 355.12020 184.5
[M-H]- 331.12370 179.2
[M+NH4]+ 350.16480 192.9
[M+K]+ 371.09414 178.7
[M+H-H2O]+ 315.12824 171.7
[M+HCOO]- 377.12918 188.6
[M+CH3COO]- 391.14483 211.5
[M+Na-2H]- 353.10565 176.4
[M]+ 332.13043 186.1
[M]- 332.13153 186.1
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

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