CID 43477072

1041644-48-7

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CC(C)N1C=CC=C1C(=O)O

InChI

InChI=1S/C8H11NO2/c1-6(2)9-5-3-4-7(9)8(10)11/h3-6H,1-2H3,(H,10,11)

InChIKey

UBNKBSYOGPUMHA-UHFFFAOYSA-N

Compound name

1-propan-2-ylpyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 153.07898 Da
Monoisotopic Mass: 1.2
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]+	154.08626	131.8
[M+Na]+	176.06820	139.8
[M-H]-	152.07170	133.1
[M+NH4]+	171.11280	152.8
[M+K]+	192.04214	138.7
[M+H-H2O]+	136.07624	126.2
[M+HCOO]-	198.07718	153.3
[M+CH3COO]-	212.09283	174.4
[M+Na-2H]-	174.05365	134.6
[M]+	153.07843	131.9
[M]-	153.07953	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe