CID 801678

409353-42-0

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

CC1=CC(=C(N1C2=CC=CC(=C2)C(=O)O)C)C=O

InChI

InChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)

InChIKey

NSUJXPAWDKAXDQ-UHFFFAOYSA-N

Compound name

3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 243.08954 Da
Monoisotopic Mass: 2.1
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]+	244.09682	154.7
[M+Na]+	266.07876	167.6
[M+NH4]+	261.12336	161.5
[M+K]+	282.05270	163.8
[M-H]-	242.08226	156.5
[M+Na-2H]-	264.06421	160.6
[M]+	243.08899	156.9
[M]-	243.09009	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe