CID 923127

85209-63-8

Structural Information

Molecular Formula

C₁₆H₁₉NO₂

SMILES

CCOC(=O)CC1=CC=C(C=C1)N2C(=CC=C2C)C

InChI

InChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3

InChIKey

CSTSZXNCVRLVAZ-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 257.14157 Da
Monoisotopic Mass: 3.3
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]+	258.14885	160.0
[M+Na]+	280.13079	168.5
[M-H]-	256.13429	165.9
[M+NH4]+	275.17539	177.9
[M+K]+	296.10473	165.2
[M+H-H2O]+	240.13883	152.5
[M+HCOO]-	302.13977	182.9
[M+CH3COO]-	316.15542	197.4
[M+Na-2H]-	278.11624	161.2
[M]+	257.14102	163.8
[M]-	257.14212	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.