PubChemLite - 1173285-13-6 (C36H18O12)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O)C#CC3=CC(=CC(=C3)C(=O)O)C(=O)O)C#CC4=CC(=CC(=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C36H18O12/c37-31(38)25-10-22(11-26(16-25)32(39)40)4-1-19-7-20(2-5-23-12-27(33(41)42)17-28(13-23)34(43)44)9-21(8-19)3-6-24-14-29(35(45)46)18-30(15-24)36(47)48/h7-18H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChIKey

WTVGQYZERGWQAK-UHFFFAOYSA-N

Compound name

5-[2-[3,5-bis[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylic 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]+	643.08711	232.1
[M+Na]+	665.06905	238.2
[M-H]-	641.07255	232.7
[M+NH4]+	660.11365	229.8
[M+K]+	681.04299	231.9
[M+H-H2O]+	625.07709	218.8
[M+HCOO]-	687.07803	228.6
[M+CH3COO]-	701.09368	255.9
[M+Na-2H]-	663.05450	221.3
[M]+	642.07928	222.8
[M]-	642.08038	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.08711

232.1

[M+Na]+

665.06905

238.2

[M-H]-

641.07255

232.7

[M+NH4]+

660.11365

229.8

[M+K]+

681.04299

231.9

[M+H-H2O]+

625.07709

218.8

[M+HCOO]-

687.07803

228.6

[M+CH3COO]-

701.09368

255.9

[M+Na-2H]-

663.05450

221.3

[M]+

642.07928

222.8

[M]-

642.08038

222.8

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

1173285-13-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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