CID 3084645

Ar,ar'-dimethyl 4,4'-carbonyldiphthalate

Structural Information

Molecular Formula
C19H14O9
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)C2=CC(=C(C=C2)C(=O)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C19H14O9/c1-27-18(25)11-5-3-9(7-13(11)16(21)22)15(20)10-4-6-12(19(26)28-2)14(8-10)17(23)24/h3-8H,1-2H3,(H,21,22)(H,23,24)
InChIKey
ZCDIDXLJWKRUGC-UHFFFAOYSA-N
Compound name
5-(3-carboxy-4-methoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

386.06378 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07106 179.2
[M+Na]+ 409.05300 184.9
[M-H]- 385.05650 183.7
[M+NH4]+ 404.09760 188.4
[M+K]+ 425.02694 184.8
[M+H-H2O]+ 369.06104 171.4
[M+HCOO]- 431.06198 196.5
[M+CH3COO]- 445.07763 216.2
[M+Na-2H]- 407.03845 176.2
[M]+ 386.06323 184.2
[M]- 386.06433 184.2
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