CID 76856

Methyl 3,5-dichloro-4-hydroxybenzoate

Structural Information

Molecular Formula
C8H6Cl2O3
SMILES
COC(=O)C1=CC(=C(C(=C1)Cl)O)Cl
InChI
InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
InChIKey
UKMOOQFHBGTLAO-UHFFFAOYSA-N
Compound name
methyl 3,5-dichloro-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

266
Patents

219.9694 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.976676 136.5
[M+Na]+ 242.958618 147.9
[M-H]- 218.962124 139.4
[M+NH4]+ 238.003223 156.3
[M+K]+ 258.932558 143.5
[M+H-H2O]+ 202.966660 133.7
[M+HCOO]- 264.967601 150.4
[M+CH3COO]- 278.983251 183.2
[M+Na-2H]- 240.944066 140.6
[M]+ 219.96885142 141.4
[M]- 219.96994858 141.4
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