CID 15458947

Tert-butyl 1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC(C)(C)OC(=O)C1=CC=CN1

InChI

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

InChIKey

LGHAAAIUUYWURJ-UHFFFAOYSA-N

Compound name

tert-butyl 1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 487
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]+	168.101916	137.4
[M+Na]+	190.083858	144.8
[M-H]-	166.087364	138.5
[M+NH4]+	185.128463	157.8
[M+K]+	206.057798	143.5
[M+H-H2O]+	150.091900	131.9
[M+HCOO]-	212.092841	158.0
[M+CH3COO]-	226.108491	174.3
[M+Na-2H]-	188.069306	142.2
[M]+	167.09409142	137.5
[M]-	167.09518858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe