PubChemLite - 4-amino-3-phenyl-n-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-2-thioxo-thiazole-5-carboxamide (C27H22N6OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=O)C3=C(N(C(=S)S3)C4=CC=CC=C4)N)C5=CC=CC=C5

InChI

InChI=1S/C27H22N6OS2/c1-18-12-14-19(15-13-18)23-20(17-32(31-23)21-8-4-2-5-9-21)16-29-30-26(34)24-25(28)33(27(35)36-24)22-10-6-3-7-11-22/h2-17H,28H2,1H3,(H,30,34)/b29-16+

InChIKey

MNRFLYUFDVLIDT-MUFRIFMGSA-N

Compound name

4-amino-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

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]+	511.13692	220.3
[M+Na]+	533.11886	231.1
[M-H]-	509.12236	235.0
[M+NH4]+	528.16346	227.2
[M+K]+	549.09280	220.7
[M+H-H2O]+	493.12690	210.8
[M+HCOO]-	555.12784	237.1
[M+CH3COO]-	569.14349	229.0
[M+Na-2H]-	531.10431	218.0
[M]+	510.12909	224.4
[M]-	510.13019	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13692

220.3

[M+Na]+

533.11886

231.1

[M-H]-

509.12236

235.0

[M+NH4]+

528.16346

227.2

[M+K]+

549.09280

220.7

[M+H-H2O]+

493.12690

210.8

[M+HCOO]-

555.12784

237.1

[M+CH3COO]-

569.14349

229.0

[M+Na-2H]-

531.10431

218.0

[M]+

510.12909

224.4

[M]-

510.13019

224.4

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

4-amino-3-phenyl-n-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-2-thioxo-thiazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe