CID 66410543

Methyl 3-(3-formyl-1h-pyrrol-1-yl)propanoate

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

COC(=O)CCN1C=CC(=C1)C=O

InChI

InChI=1S/C9H11NO3/c1-13-9(12)3-5-10-4-2-8(6-10)7-11/h2,4,6-7H,3,5H2,1H3

InChIKey

PNVBCGZDDQKZDD-UHFFFAOYSA-N

Compound name

methyl 3-(3-formylpyrrol-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 181.0739 Da
Monoisotopic Mass: -0.1
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]+	182.08118	139.1
[M+Na]+	204.06312	149.5
[M+NH4]+	199.10772	145.7
[M+K]+	220.03706	146.3
[M-H]-	180.06662	138.4
[M+Na-2H]-	202.04857	143.2
[M]+	181.07335	140.0
[M]-	181.07445	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe