CID 4069987

1,3-bis-chloromethyl-2-methoxy-5-methyl-benzene

Structural Information

Molecular Formula
C10H12Cl2O
SMILES
CC1=CC(=C(C(=C1)CCl)OC)CCl
InChI
InChI=1S/C10H12Cl2O/c1-7-3-8(5-11)10(13-2)9(4-7)6-12/h3-4H,5-6H2,1-2H3
InChIKey
FPINJQKIFFXGML-UHFFFAOYSA-N
Compound name
1,3-bis(chloromethyl)-2-methoxy-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

218.02652 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.033796 141.8
[M+Na]+ 241.015738 152.7
[M-H]- 217.019244 145.3
[M+NH4]+ 236.060343 162.5
[M+K]+ 256.989678 147.7
[M+H-H2O]+ 201.023780 138.2
[M+HCOO]- 263.024721 156.5
[M+CH3COO]- 277.040371 188.3
[M+Na-2H]- 239.001186 146.3
[M]+ 218.02597142 147.5
[M]- 218.02706858 147.5
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

patents stripe