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

59
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 141.5
[M+Na]+ 270.95353 152.4
[M-H]- 246.95703 144.4
[M+NH4]+ 265.99813 160.0
[M+K]+ 286.92747 148.3
[M+H-H2O]+ 230.96157 138.6
[M+HCOO]- 292.96251 154.6
[M+CH3COO]- 306.97816 188.3
[M+Na-2H]- 268.93898 144.1
[M]+ 247.96376 147.1
[M]- 247.96486 147.1
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