CID 17604105

83560-88-7

Structural Information

Molecular Formula

C₁₂H₉NO₄

SMILES

CC1=CC(=O)N(C1=O)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-6H,1H3,(H,16,17)

InChIKey

KMCMXICWYKCOCL-UHFFFAOYSA-N

Compound name

4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 231.05316 Da
Monoisotopic Mass: 0.9
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	149.4
[M+Na]+	254.04238	161.3
[M+NH4]+	249.08698	155.5
[M+K]+	270.01632	158.6
[M-H]-	230.04588	150.3
[M+Na-2H]-	252.02783	154.3
[M]+	231.05261	151.0
[M]-	231.05371	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe