CID 5007835

Ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CCC1=CC(=C2N1N=CC3=CC=CC=C32)C(=O)OCC

InChI

InChI=1S/C16H16N2O2/c1-3-12-9-14(16(19)20-4-2)15-13-8-6-5-7-11(13)10-17-18(12)15/h5-10H,3-4H2,1-2H3

InChIKey

IPFOHQBBHXZQJP-UHFFFAOYSA-N

Compound name

ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.1212 Da
Monoisotopic Mass: 3.4
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]+	269.128476	161.9
[M+Na]+	291.110418	172.6
[M-H]-	267.113924	165.4
[M+NH4]+	286.155023	180.0
[M+K]+	307.084358	168.1
[M+H-H2O]+	251.118460	153.9
[M+HCOO]-	313.119401	182.9
[M+CH3COO]-	327.135051	174.5
[M+Na-2H]-	289.095866	167.3
[M]+	268.12065142	167.5
[M]-	268.12174858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.