CID 55592

2,4-bis(3-chloropropoxy)acetophenone

Structural Information

Molecular Formula
C14H18Cl2O3
SMILES
CC(=O)C1=C(C=C(C=C1)OCCCCl)OCCCCl
InChI
InChI=1S/C14H18Cl2O3/c1-11(17)13-5-4-12(18-8-2-6-15)10-14(13)19-9-3-7-16/h4-5,10H,2-3,6-9H2,1H3
InChIKey
YSAZXNDPAORVNB-UHFFFAOYSA-N
Compound name
1-[2,4-bis(3-chloropropoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07058 164.9
[M+Na]+ 327.05252 173.2
[M-H]- 303.05602 167.6
[M+NH4]+ 322.09712 181.7
[M+K]+ 343.02646 168.0
[M+H-H2O]+ 287.06056 160.1
[M+HCOO]- 349.06150 178.2
[M+CH3COO]- 363.07715 202.8
[M+Na-2H]- 325.03797 166.8
[M]+ 304.06275 173.5
[M]- 304.06385 173.5
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

No patent data available for this compound.