CID 83043

13011-95-5

Structural Information

Molecular Formula

C₁₂H₁₀O₈

SMILES

COC(=O)C1=CC(=C(C=C1C(=O)O)C(=O)OC)C(=O)O

InChI

InChI=1S/C12H10O8/c1-19-11(17)7-3-6(10(15)16)8(12(18)20-2)4-5(7)9(13)14/h3-4H,1-2H3,(H,13,14)(H,15,16)

InChIKey

QUNAYECDJMFUKV-UHFFFAOYSA-N

Compound name

2,5-bis(methoxycarbonyl)terephthalic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 191
Patents: 282.03757 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.044846	153.0
[M+Na]+	305.026788	160.4
[M-H]-	281.030294	154.7
[M+NH4]+	300.071393	167.3
[M+K]+	321.000728	160.8
[M+H-H2O]+	265.034830	147.2
[M+HCOO]-	327.035771	172.1
[M+CH3COO]-	341.051421	195.3
[M+Na-2H]-	303.012236	152.5
[M]+	282.03702142	157.7
[M]-	282.03811858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe