PubChemLite - 2479-49-4 (C17H10O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

InChIKey

UITKHKNFVCYWNG-UHFFFAOYSA-N

Compound name

4-(3,4-dicarboxybenzoyl)phthalic acid

Related CIDs

2D Structure

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]+	359.03975	171.1
[M+Na]+	381.02169	176.6
[M-H]-	357.02519	173.1
[M+NH4]+	376.06629	179.9
[M+K]+	396.99563	175.4
[M+H-H2O]+	341.02973	164.0
[M+HCOO]-	403.03067	186.0
[M+CH3COO]-	417.04632	207.8
[M+Na-2H]-	379.00714	168.0
[M]+	358.03192	171.9
[M]-	358.03302	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.03975

171.1

[M+Na]+

381.02169

176.6

[M-H]-

357.02519

173.1

[M+NH4]+

376.06629

179.9

[M+K]+

396.99563

175.4

[M+H-H2O]+

341.02973

164.0

[M+HCOO]-

403.03067

186.0

[M+CH3COO]-

417.04632

207.8

[M+Na-2H]-

379.00714

168.0

[M]+

358.03192

171.9

[M]-

358.03302

171.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2479-49-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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