PubChemLite - Nsc658798 (C21H19N5O3S2)

Structural Information

Molecular Formula

SMILES

CCN\1C(=C(S/C1=N\NC2=NC(=CS2)C3=CC(=C(C=C3)O)O)C=NC4=CC=CC=C4)O

InChI

InChI=1S/C21H19N5O3S2/c1-2-26-19(29)18(11-22-14-6-4-3-5-7-14)31-21(26)25-24-20-23-15(12-30-20)13-8-9-16(27)17(28)10-13/h3-12,27-29H,2H2,1H3,(H,23,24)/b22-11?,25-21-

InChIKey

FDKSDGFEJYKBIT-YSRYNLGISA-N

Compound name

4-[2-[(2Z)-2-[3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazol-2-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,2-diol

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]+	454.10021	201.2
[M+Na]+	476.08215	211.4
[M-H]-	452.08565	212.3
[M+NH4]+	471.12675	210.9
[M+K]+	492.05609	202.8
[M+H-H2O]+	436.09019	193.3
[M+HCOO]-	498.09113	218.7
[M+CH3COO]-	512.10678	210.9
[M+Na-2H]-	474.06760	201.1
[M]+	453.09238	206.6
[M]-	453.09348	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.10021

201.2

[M+Na]+

476.08215

211.4

[M-H]-

452.08565

212.3

[M+NH4]+

471.12675

210.9

[M+K]+

492.05609

202.8

[M+H-H2O]+

436.09019

193.3

[M+HCOO]-

498.09113

218.7

[M+CH3COO]-

512.10678

210.9

[M+Na-2H]-

474.06760

201.1

[M]+

453.09238

206.6

[M]-

453.09348

206.6

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

Nsc658798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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