PubChemLite - Mls000673934 (C16H11N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(O1)/C=C\2/C(=O)N(C(=S)S2)/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])O

InChI

InChI=1S/C16H11N3O5S2/c1-9-2-4-12(24-9)7-14-15(21)18(16(25)26-14)17-8-10-6-11(19(22)23)3-5-13(10)20/h2-8,20H,1H3/b14-7-,17-8+

InChIKey

JPLXZLVPSVAFLM-KTNAISAUSA-N

Compound name

(5Z)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-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]+	390.02128	190.6
[M+Na]+	412.00322	198.4
[M-H]-	388.00672	200.7
[M+NH4]+	407.04782	202.6
[M+K]+	427.97716	188.6
[M+H-H2O]+	372.01126	188.7
[M+HCOO]-	434.01220	204.8
[M+CH3COO]-	448.02785	210.2
[M+Na-2H]-	409.98867	189.5
[M]+	389.01345	191.3
[M]-	389.01455	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.02128

190.6

[M+Na]+

412.00322

198.4

[M-H]-

388.00672

200.7

[M+NH4]+

407.04782

202.6

[M+K]+

427.97716

188.6

[M+H-H2O]+

372.01126

188.7

[M+HCOO]-

434.01220

204.8

[M+CH3COO]-

448.02785

210.2

[M+Na-2H]-

409.98867

189.5

[M]+

389.01345

191.3

[M]-

389.01455

191.3

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

Mls000673934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe