CID 2742397

Oprea1_133078

Structural Information

Molecular Formula

C₂₃H₂₁N₃O₃S

SMILES

CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)CC3=NC(=CS3)C4=CC=C(C=C4)C

InChI

InChI=1S/C23H21N3O3S/c1-3-29-22(27)12-19-17-6-4-5-7-18(17)23(28)26(25-19)13-21-24-20(14-30-21)16-10-8-15(2)9-11-16/h4-11,14H,3,12-13H2,1-2H3

InChIKey

UDZNHPYAZSXRTI-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 4
Patents: 419.13037 Da
Monoisotopic Mass: 4.2
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]+	420.137646	201.4
[M+Na]+	442.119588	212.4
[M-H]-	418.123094	209.5
[M+NH4]+	437.164193	211.2
[M+K]+	458.093528	205.2
[M+H-H2O]+	402.127630	191.2
[M+HCOO]-	464.128571	217.0
[M+CH3COO]-	478.144221	211.3
[M+Na-2H]-	440.105036	201.1
[M]+	419.12982142	209.6
[M]-	419.13091858	209.6

Literature stripe

literature stripe

Patent stripe

patents stripe