CID 5057005

161282-57-1

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-7H,1-3H3

InChIKey

NSHLHMBABZKJHP-UHFFFAOYSA-N

Compound name

tert-butyl 2-formylpyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 195.08954 Da
Monoisotopic Mass: 1.7
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]+	196.096816	142.1
[M+Na]+	218.078758	150.9
[M-H]-	194.082264	145.0
[M+NH4]+	213.123363	162.5
[M+K]+	234.052698	150.2
[M+H-H2O]+	178.086800	136.6
[M+HCOO]-	240.087741	164.4
[M+CH3COO]-	254.103391	181.6
[M+Na-2H]-	216.064206	146.6
[M]+	195.08899142	145.6
[M]-	195.09008858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe