CID 87740

Dimethyl 2-chloroterephthalate

Structural Information

Molecular Formula
C10H9ClO4
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)Cl
InChI
InChI=1S/C10H9ClO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
InChIKey
FUFFCPIFRICMFH-UHFFFAOYSA-N
Compound name
dimethyl 2-chlorobenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

228.01894 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 142.1
[M+Na]+ 251.00816 151.9
[M-H]- 227.01166 146.5
[M+NH4]+ 246.05276 161.5
[M+K]+ 266.98210 149.7
[M+H-H2O]+ 211.01620 137.5
[M+HCOO]- 273.01714 161.3
[M+CH3COO]- 287.03279 187.2
[M+Na-2H]- 248.99361 145.9
[M]+ 228.01839 148.3
[M]- 228.01949 148.3
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