CID 2779822

As-9705

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CCOC(=O)C1=C(N(C(=C1C(=O)C)C)C2CC2)C

InChI

InChI=1S/C14H19NO3/c1-5-18-14(17)13-9(3)15(11-6-7-11)8(2)12(13)10(4)16/h11H,5-7H2,1-4H3

InChIKey

KUMRNXGGFLRUIV-UHFFFAOYSA-N

Compound name

ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.13649 Da
Monoisotopic Mass: 1.8
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]+	250.143766	156.8
[M+Na]+	272.125708	167.4
[M-H]-	248.129214	163.7
[M+NH4]+	267.170313	170.5
[M+K]+	288.099648	163.6
[M+H-H2O]+	232.133750	150.5
[M+HCOO]-	294.134691	178.3
[M+CH3COO]-	308.150341	200.2
[M+Na-2H]-	270.111156	155.6
[M]+	249.13594142	163.9
[M]-	249.13703858	163.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.