CID 12652108

2,5-dichloro-4-methylphenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe