CID 801678

3-(3-formyl-2,5-dimethyl-1h-pyrrol-1-yl)benzoic acid

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: 7
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]+	244.096816	152.3
[M+Na]+	266.078758	162.2
[M-H]-	242.082264	157.6
[M+NH4]+	261.123363	170.0
[M+K]+	282.052698	158.5
[M+H-H2O]+	226.086800	145.6
[M+HCOO]-	288.087741	174.7
[M+CH3COO]-	302.103391	192.0
[M+Na-2H]-	264.064206	153.5
[M]+	243.08899142	154.7
[M]-	243.09008858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe