CID 239577

Mls002608658

Structural Information

Molecular Formula

C₁₅H₈N₂O₆

SMILES

C1=CC(=O)N(C1=O)C2=CC(=CC(=C2)C(=O)O)N3C(=O)C=CC3=O

InChI

InChI=1S/C15H8N2O6/c18-11-1-2-12(19)16(11)9-5-8(15(22)23)6-10(7-9)17-13(20)3-4-14(17)21/h1-7H,(H,22,23)

InChIKey

RCBGGBMZYJSLJE-UHFFFAOYSA-N

Compound name

3,5-bis(2,5-dioxopyrrol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 35
Patents: 312.03824 Da
Monoisotopic Mass: -0.3
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]+	313.04552	163.8
[M+Na]+	335.02746	173.9
[M-H]-	311.03096	171.7
[M+NH4]+	330.07206	178.4
[M+K]+	351.00140	170.5
[M+H-H2O]+	295.03550	156.6
[M+HCOO]-	357.03644	184.8
[M+CH3COO]-	371.05209	201.8
[M+Na-2H]-	333.01291	161.4
[M]+	312.03769	165.5
[M]-	312.03879	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe