CID 18673016

3,5-dichloro-4-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H6Cl2O4
SMILES
COC(=O)C1=C(C=C(C=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C9H6Cl2O4/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H,12,13)
InChIKey
HEPDHTNDZDMUBB-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

247.96431 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.97159 144.6
[M+Na]+ 270.95353 158.0
[M+NH4]+ 265.99813 151.7
[M+K]+ 286.92747 152.9
[M-H]- 246.95703 144.6
[M+Na-2H]- 268.93898 149.6
[M]+ 247.96376 146.9
[M]- 247.96486 146.9
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