CID 54679343

Nsc604580

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₄

SMILES

CC1=CC2=C(C(=C1C)C#N)NC(=O)CC(=C2O)C(=O)OC

InChI

InChI=1S/C15H14N2O4/c1-7-4-9-13(11(6-16)8(7)2)17-12(18)5-10(14(9)19)15(20)21-3/h4,19H,5H2,1-3H3,(H,17,18)

InChIKey

CXZMHSMNJZPCEP-UHFFFAOYSA-N

Compound name

methyl 9-cyano-5-hydroxy-7,8-dimethyl-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.09537 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]+	287.102646	162.1
[M+Na]+	309.084588	171.9
[M-H]-	285.088094	164.4
[M+NH4]+	304.129193	174.7
[M+K]+	325.058528	172.3
[M+H-H2O]+	269.092630	150.5
[M+HCOO]-	331.093571	175.6
[M+CH3COO]-	345.109221	210.9
[M+Na-2H]-	307.070036	162.9
[M]+	286.09482142	156.3
[M]-	286.09591858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.