PubChemLite - Nsc659692 (C22H18N6O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)N=NC3=C(NC4=CC=CC=C43)O

InChI

InChI=1S/C22H18N6O4S/c1-2-32-21(31)18-15(20(30)28(27-18)13-8-4-3-5-9-13)12-23-22(33)26-25-17-14-10-6-7-11-16(14)24-19(17)29/h3-12,24,27,29H,2H2,1H3/b23-12+,26-25?

InChIKey

FXMIHMTVABXXPP-USAJZMHOSA-N

Compound name

ethyl 4-[(E)-(2-hydroxy-1H-indol-3-yl)iminocarbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

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]+	463.11830	207.7
[M+Na]+	485.10024	216.3
[M-H]-	461.10374	216.8
[M+NH4]+	480.14484	216.5
[M+K]+	501.07418	210.0
[M+H-H2O]+	445.10828	198.6
[M+HCOO]-	507.10922	227.4
[M+CH3COO]-	521.12487	235.4
[M+Na-2H]-	483.08569	208.0
[M]+	462.11047	213.4
[M]-	462.11157	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11830

207.7

[M+Na]+

485.10024

216.3

[M-H]-

461.10374

216.8

[M+NH4]+

480.14484

216.5

[M+K]+

501.07418

210.0

[M+H-H2O]+

445.10828

198.6

[M+HCOO]-

507.10922

227.4

[M+CH3COO]-

521.12487

235.4

[M+Na-2H]-

483.08569

208.0

[M]+

462.11047

213.4

[M]-

462.11157

213.4

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

Nsc659692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe