CID 13500831

65766-97-4

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC1=CC=C(N1CC(=O)OC)C

InChI

InChI=1S/C9H13NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5H,6H2,1-3H3

InChIKey

UVBXXMJPMRHURY-UHFFFAOYSA-N

Compound name

methyl 2-(2,5-dimethylpyrrol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 167.09464 Da
Monoisotopic Mass: 1.5
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]+	168.10192	134.7
[M+Na]+	190.08386	144.0
[M-H]-	166.08736	137.6
[M+NH4]+	185.12846	156.4
[M+K]+	206.05780	143.2
[M+H-H2O]+	150.09190	129.0
[M+HCOO]-	212.09284	158.4
[M+CH3COO]-	226.10849	179.6
[M+Na-2H]-	188.06931	138.1
[M]+	167.09409	138.1
[M]-	167.09519	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe