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

3
Patents

218.02652 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03380 141.8
[M+Na]+ 241.01574 152.7
[M-H]- 217.01924 145.3
[M+NH4]+ 236.06034 162.5
[M+K]+ 256.98968 147.7
[M+H-H2O]+ 201.02378 138.2
[M+HCOO]- 263.02472 156.5
[M+CH3COO]- 277.04037 188.3
[M+Na-2H]- 239.00119 146.3
[M]+ 218.02597 147.5
[M]- 218.02707 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