PubChemLite - (4e)-4-[[4-(1-acetyl-4-phenyl-5-thioxo-1,2,4-triazol-3-yl)phenyl]hydrazono]-5-methyl-2-phenyl-pyrazol-3-one (C26H21N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)C4=NN(C(=S)N4C5=CC=CC=C5)C(=O)C

InChI

InChI=1S/C26H21N7O2S/c1-17-23(25(35)33(29-17)22-11-7-4-8-12-22)28-27-20-15-13-19(14-16-20)24-30-32(18(2)34)26(36)31(24)21-9-5-3-6-10-21/h3-16,29H,1-2H3

InChIKey

JZQLAJPUWRFHOU-UHFFFAOYSA-N

Compound name

4-[[4-(1-acetyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-3-yl)phenyl]diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

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]+	496.15502	220.0
[M+Na]+	518.13696	231.9
[M-H]-	494.14046	233.9
[M+NH4]+	513.18156	224.7
[M+K]+	534.11090	222.5
[M+H-H2O]+	478.14500	208.4
[M+HCOO]-	540.14594	239.1
[M+CH3COO]-	554.16159	229.0
[M+Na-2H]-	516.12241	217.5
[M]+	495.14719	225.7
[M]-	495.14829	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.15502

220.0

[M+Na]+

518.13696

231.9

[M-H]-

494.14046

233.9

[M+NH4]+

513.18156

224.7

[M+K]+

534.11090

222.5

[M+H-H2O]+

478.14500

208.4

[M+HCOO]-

540.14594

239.1

[M+CH3COO]-

554.16159

229.0

[M+Na-2H]-

516.12241

217.5

[M]+

495.14719

225.7

[M]-

495.14829

225.7

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

(4e)-4-[[4-(1-acetyl-4-phenyl-5-thioxo-1,2,4-triazol-3-yl)phenyl]hydrazono]-5-methyl-2-phenyl-pyrazol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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