PubChemLite - Nsc659722 (C24H26N4O3S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=CC=C1)CC)NC(=S)/N=C/C2=C(NN(C2=O)C3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C24H26N4O3S/c1-4-16-11-10-12-17(5-2)20(16)26-24(32)25-15-19-21(23(30)31-6-3)27-28(22(19)29)18-13-8-7-9-14-18/h7-15,27H,4-6H2,1-3H3,(H,26,32)/b25-15+

InChIKey

RFDFDDCDKLGEOK-MFKUBSTISA-N

Compound name

ethyl 4-[(E)-(2,6-diethylphenyl)carbamothioyliminomethyl]-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]+	451.17986	211.1
[M+Na]+	473.16180	217.7
[M-H]-	449.16530	218.8
[M+NH4]+	468.20640	219.2
[M+K]+	489.13574	210.5
[M+H-H2O]+	433.16984	201.0
[M+HCOO]-	495.17078	227.9
[M+CH3COO]-	509.18643	234.7
[M+Na-2H]-	471.14725	207.3
[M]+	450.17203	215.6
[M]-	450.17313	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17986

211.1

[M+Na]+

473.16180

217.7

[M-H]-

449.16530

218.8

[M+NH4]+

468.20640

219.2

[M+K]+

489.13574

210.5

[M+H-H2O]+

433.16984

201.0

[M+HCOO]-

495.17078

227.9

[M+CH3COO]-

509.18643

234.7

[M+Na-2H]-

471.14725

207.3

[M]+

450.17203

215.6

[M]-

450.17313

215.6

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

Nsc659722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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