CID 2785147

1,3-dimethyl 2-(4-chlorophenyl)propanedioate

Structural Information

Molecular Formula
C11H11ClO4
SMILES
COC(=O)C(C1=CC=C(C=C1)Cl)C(=O)OC
InChI
InChI=1S/C11H11ClO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3
InChIKey
CYPPECTXRWWSQY-UHFFFAOYSA-N
Compound name
dimethyl 2-(4-chlorophenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

242.03459 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.041866 147.4
[M+Na]+ 265.023808 155.6
[M-H]- 241.027314 151.4
[M+NH4]+ 260.068413 165.9
[M+K]+ 280.997748 153.6
[M+H-H2O]+ 225.031850 142.5
[M+HCOO]- 287.032791 165.3
[M+CH3COO]- 301.048441 189.9
[M+Na-2H]- 263.009256 150.1
[M]+ 242.03404142 153.0
[M]- 242.03513858 153.0
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