CID 13058270

1-chloro-2-(chloromethyl)-3-methoxybenzene

Structural Information

Molecular Formula
C8H8Cl2O
SMILES
COC1=C(C(=CC=C1)Cl)CCl
InChI
InChI=1S/C8H8Cl2O/c1-11-8-4-2-3-7(10)6(8)5-9/h2-4H,5H2,1H3
InChIKey
SXLDVWUWAOTXEZ-UHFFFAOYSA-N
Compound name
1-chloro-2-(chloromethyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

189.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00250 133.0
[M+Na]+ 212.98444 143.9
[M-H]- 188.98794 136.5
[M+NH4]+ 208.02904 154.5
[M+K]+ 228.95838 139.3
[M+H-H2O]+ 172.99248 129.6
[M+HCOO]- 234.99342 148.5
[M+CH3COO]- 249.00907 181.3
[M+Na-2H]- 210.96989 139.3
[M]+ 189.99467 137.7
[M]- 189.99577 137.7
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