CID 87305

2,4-dichloro-3-methylphenol

Structural Information

Molecular Formula
C7H6Cl2O
SMILES
CC1=C(C=CC(=C1Cl)O)Cl
InChI
InChI=1S/C7H6Cl2O/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,1H3
InChIKey
GIXSFSVVKULPEK-UHFFFAOYSA-N
Compound name
2,4-dichloro-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

267
Patents

175.97957 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.98685 128.1
[M+Na]+ 198.96879 139.9
[M-H]- 174.97229 130.8
[M+NH4]+ 194.01339 149.8
[M+K]+ 214.94273 134.7
[M+H-H2O]+ 158.97683 125.6
[M+HCOO]- 220.97777 142.4
[M+CH3COO]- 234.99342 176.9
[M+Na-2H]- 196.95424 133.8
[M]+ 175.97902 130.9
[M]- 175.98012 130.9
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