CID 97935

1-chloro-4-(3-chloro-1-methoxypropyl)benzene

Structural Information

Molecular Formula
C10H12Cl2O
SMILES
COC(CCCl)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H12Cl2O/c1-13-10(6-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3
InChIKey
WEMSZIUGMVBXTP-UHFFFAOYSA-N
Compound name
1-chloro-4-(3-chloro-1-methoxypropyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

218.02652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.033796 142.8
[M+Na]+ 241.015738 151.6
[M-H]- 217.019244 145.7
[M+NH4]+ 236.060343 162.8
[M+K]+ 256.989678 146.9
[M+H-H2O]+ 201.023780 138.8
[M+HCOO]- 263.024721 156.6
[M+CH3COO]- 277.040371 186.9
[M+Na-2H]- 239.001186 147.4
[M]+ 218.02597142 147.3
[M]- 218.02706858 147.3
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

patents stripe