CID 243185

10184-96-0

Structural Information

Molecular Formula

C₁₆H₁₇NO₄

SMILES

CCOC(=O)C(=CC1=CNC2=CC=CC=C21)C(=O)OCC

InChI

InChI=1S/C16H17NO4/c1-3-20-15(18)13(16(19)21-4-2)9-11-10-17-14-8-6-5-7-12(11)14/h5-10,17H,3-4H2,1-2H3

InChIKey

PFJFOJBUEHKUCE-UHFFFAOYSA-N

Compound name

diethyl 2-(1H-indol-3-ylmethylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 287.11575 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]+	288.12303	167.0
[M+Na]+	310.10497	174.0
[M-H]-	286.10847	168.9
[M+NH4]+	305.14957	183.3
[M+K]+	326.07891	170.7
[M+H-H2O]+	270.11301	160.1
[M+HCOO]-	332.11395	186.9
[M+CH3COO]-	346.12960	196.9
[M+Na-2H]-	308.09042	168.5
[M]+	287.11520	170.9
[M]-	287.11630	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe