CID 28284408

1040713-41-4

Structural Information

Molecular Formula

C₁₂H₉NO₄

SMILES

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

InChI

InChI=1S/C12H9NO4/c14-11(15)8-3-4-9(12(16)17)10(7-8)13-5-1-2-6-13/h1-7H,(H,14,15)(H,16,17)

InChIKey

LXZZEAZJBAQLLB-UHFFFAOYSA-N

Compound name

2-pyrrol-1-ylterephthalic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 231.05316 Da
Monoisotopic Mass: 1.4
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]+	232.06044	147.7
[M+Na]+	254.04238	155.6
[M-H]-	230.04588	151.2
[M+NH4]+	249.08698	164.3
[M+K]+	270.01632	152.7
[M+H-H2O]+	214.05042	140.9
[M+HCOO]-	276.05136	168.4
[M+CH3COO]-	290.06701	184.2
[M+Na-2H]-	252.02783	149.7
[M]+	231.05261	147.5
[M]-	231.05371	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe