CID 2728290

Maybridge1_006713

Structural Information

Molecular Formula

C₂₁H₂₀N₄O₃

SMILES

CC(=O)N(C1=CC=CC=C1)N=CC2=NN(C(=C2)COC(=O)C)C3=CC=CC=C3

InChI

InChI=1S/C21H20N4O3/c1-16(26)24(19-9-5-3-6-10-19)22-14-18-13-21(15-28-17(2)27)25(23-18)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3

InChIKey

OCJHHFFKPBBMOO-UHFFFAOYSA-N

Compound name

[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 376.15353 Da
Monoisotopic Mass: 2.9
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]+	377.160806	189.7
[M+Na]+	399.142748	194.9
[M-H]-	375.146254	199.6
[M+NH4]+	394.187353	200.5
[M+K]+	415.116688	192.0
[M+H-H2O]+	359.150790	178.1
[M+HCOO]-	421.151731	214.4
[M+CH3COO]-	435.167381	225.5
[M+Na-2H]-	397.128196	191.2
[M]+	376.15298142	193.4
[M]-	376.15407858	193.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.