PubChemLite - Nsc658290 (C21H17N2O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H17N2O6S2/c1-27-16-7-12(8-17(28-2)19(16)29-3)9-18-20(24)22-15(11-30-21(22)31-18)13-5-4-6-14(10-13)23(25)26/h4-11H,1-3H3/q+1/b18-9-

InChIKey

CIILKHKNVQCWMT-NVMNQCDNSA-N

Compound name

(6Z)-3-(3-nitrophenyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-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]+	458.06008	211.2
[M+Na]+	480.04202	218.1
[M-H]-	456.04552	221.5
[M+NH4]+	475.08662	222.2
[M+K]+	496.01596	203.4
[M+H-H2O]+	440.05006	211.0
[M+HCOO]-	502.05100	223.7
[M+CH3COO]-	516.06665	215.9
[M+Na-2H]-	478.02747	212.6
[M]+	457.05225	215.1
[M]-	457.05335	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.06008

211.2

[M+Na]+

480.04202

218.1

[M-H]-

456.04552

221.5

[M+NH4]+

475.08662

222.2

[M+K]+

496.01596

203.4

[M+H-H2O]+

440.05006

211.0

[M+HCOO]-

502.05100

223.7

[M+CH3COO]-

516.06665

215.9

[M+Na-2H]-

478.02747

212.6

[M]+

457.05225

215.1

[M]-

457.05335

215.1

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

Nsc658290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe