PubChemLite - 624724-19-2 (C31H24N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC\2=NN(C(=O)/C2=C\C3=CN(N=C3C4=CC=CS4)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H24N4OS2/c1-22-14-16-26(17-15-22)38-21-28-27(31(36)35(32-28)25-11-6-3-7-12-25)19-23-20-34(24-9-4-2-5-10-24)33-30(23)29-13-8-18-37-29/h2-20H,21H2,1H3/b27-19-

InChIKey

ZRINJGVBGMQOSK-DIBXZPPDSA-N

Compound name

(4Z)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]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]+	533.14644	227.2
[M+Na]+	555.12838	239.6
[M-H]-	531.13188	243.4
[M+NH4]+	550.17298	234.4
[M+K]+	571.10232	229.6
[M+H-H2O]+	515.13642	218.8
[M+HCOO]-	577.13736	240.2
[M+CH3COO]-	591.15301	236.0
[M+Na-2H]-	553.11383	218.2
[M]+	532.13861	232.7
[M]-	532.13971	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.14644

227.2

[M+Na]+

555.12838

239.6

[M-H]-

531.13188

243.4

[M+NH4]+

550.17298

234.4

[M+K]+

571.10232

229.6

[M+H-H2O]+

515.13642

218.8

[M+HCOO]-

577.13736

240.2

[M+CH3COO]-

591.15301

236.0

[M+Na-2H]-

553.11383

218.2

[M]+

532.13861

232.7

[M]-

532.13971

232.7

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

624724-19-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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