CID 22146

2,6-bis(chloromethyl)-4-methylphenol

Structural Information

Molecular Formula
C9H10Cl2O
SMILES
CC1=CC(=C(C(=C1)CCl)O)CCl
InChI
InChI=1S/C9H10Cl2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5H2,1H3
InChIKey
NUSAOAJCGJSAIU-UHFFFAOYSA-N
Compound name
2,6-bis(chloromethyl)-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
Patents

204.01086 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01814 137.5
[M+Na]+ 227.00008 148.5
[M-H]- 203.00358 139.9
[M+NH4]+ 222.04468 158.1
[M+K]+ 242.97402 142.8
[M+H-H2O]+ 187.00812 134.6
[M+HCOO]- 249.00906 151.2
[M+CH3COO]- 263.02471 182.8
[M+Na-2H]- 224.98553 142.1
[M]+ 204.01031 141.1
[M]- 204.01141 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe