CID 721135

3,5-dichloro-4-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6Cl2O3
SMILES
COC1=C(C=C(C=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
XSYZTYQXKIXPRC-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

162
Patents

219.9694 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97668 138.2
[M+Na]+ 242.95862 152.6
[M+NH4]+ 238.00322 146.5
[M+K]+ 258.93256 146.4
[M-H]- 218.96212 139.2
[M+Na-2H]- 240.94407 144.4
[M]+ 219.96885 141.1
[M]- 219.96995 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

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