CID 76797

Dimethyl 2,5-dichloroterephthalate

Structural Information

Molecular Formula
C10H8Cl2O4
SMILES
COC(=O)C1=CC(=C(C=C1Cl)C(=O)OC)Cl
InChI
InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3
InChIKey
RDDWGNUSHLFXED-UHFFFAOYSA-N
Compound name
dimethyl 2,5-dichlorobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

261.97995 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.98723 145.9
[M+Na]+ 284.96917 156.9
[M-H]- 260.97267 150.1
[M+NH4]+ 280.01377 164.7
[M+K]+ 300.94311 153.4
[M+H-H2O]+ 244.97721 142.6
[M+HCOO]- 306.97815 160.2
[M+CH3COO]- 320.99380 193.0
[M+Na-2H]- 282.95462 148.5
[M]+ 261.97940 153.6
[M]- 261.98050 153.6
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