PubChemLite - Nsc671308 (C31H24ClN5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)NC(=O)CC(=O)N2C(=C(C(=N2)C3=CC=CC=C3)N=NC4=CC=C(C=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C31H24ClN5O3/c1-40-26-14-8-13-25(19-26)33-27(38)20-28(39)37-31(22-11-6-3-7-12-22)30(29(36-37)21-9-4-2-5-10-21)35-34-24-17-15-23(32)16-18-24/h2-19H,20H2,1H3,(H,33,38)

InChIKey

JONJGODJNTYZTQ-UHFFFAOYSA-N

Compound name

3-[4-[(4-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide

Related CIDs

2D Structure

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]+	550.16402	233.5
[M+Na]+	572.14596	238.8
[M-H]-	548.14946	248.8
[M+NH4]+	567.19056	236.9
[M+K]+	588.11990	231.9
[M+H-H2O]+	532.15400	218.8
[M+HCOO]-	594.15494	253.6
[M+CH3COO]-	608.17059	240.6
[M+Na-2H]-	570.13141	233.6
[M]+	549.15619	238.6
[M]-	549.15729	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.16402

233.5

[M+Na]+

572.14596

238.8

[M-H]-

548.14946

248.8

[M+NH4]+

567.19056

236.9

[M+K]+

588.11990

231.9

[M+H-H2O]+

532.15400

218.8

[M+HCOO]-

594.15494

253.6

[M+CH3COO]-

608.17059

240.6

[M+Na-2H]-

570.13141

233.6

[M]+

549.15619

238.6

[M]-

549.15729

238.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc671308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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