CID 89094

21898-45-3

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CCOC(=O)C(=O)C1=CC=CN1C

InChI

InChI=1S/C9H11NO3/c1-3-13-9(12)8(11)7-5-4-6-10(7)2/h4-6H,3H2,1-2H3

InChIKey

HZSVMMXNUWDJPP-UHFFFAOYSA-N

Compound name

ethyl 2-(1-methylpyrrol-2-yl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 181.0739 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]+	182.081176	137.4
[M+Na]+	204.063118	145.6
[M-H]-	180.066624	140.0
[M+NH4]+	199.107723	157.9
[M+K]+	220.037058	145.2
[M+H-H2O]+	164.071160	131.3
[M+HCOO]-	226.072101	160.5
[M+CH3COO]-	240.087751	180.5
[M+Na-2H]-	202.048566	140.2
[M]+	181.07335142	140.5
[M]-	181.07444858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe