CID 21075086

4-tert-butyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC(C)(C)C1=CNC(=C1)C(=O)O

InChI

InChI=1S/C9H13NO2/c1-9(2,3)6-4-7(8(11)12)10-5-6/h4-5,10H,1-3H3,(H,11,12)

InChIKey

AKGPGEHRTGSFBH-UHFFFAOYSA-N

Compound name

4-tert-butyl-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 167.09464 Da
Monoisotopic Mass: 2.2
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]+	168.10192	137.1
[M+Na]+	190.08386	146.4
[M+NH4]+	185.12846	143.7
[M+K]+	206.05780	144.8
[M-H]-	166.08736	135.5
[M+Na-2H]-	188.06931	140.5
[M]+	167.09409	137.7
[M]-	167.09519	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe