CID 50875681

1266364-46-8

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC(C)(C)N1C=CC(=C1)C(=O)O

InChI

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

InChIKey

KGTRRTBGDRLPPF-UHFFFAOYSA-N

Compound name

1-tert-butylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 167.09464 Da
Monoisotopic Mass: 1.1
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]+	168.10192	136.6
[M+Na]+	190.08386	146.5
[M+NH4]+	185.12846	143.5
[M+K]+	206.05780	144.5
[M-H]-	166.08736	135.6
[M+Na-2H]-	188.06931	140.7
[M]+	167.09409	137.5
[M]-	167.09519	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe