PubChemLite - Nsc658483 (C21H13NO6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1O)/C=C\2/C(=O)N(C(=S)S2)/C=C/3\C(=O)C4=CC=CC=C4OC3=O

InChI

InChI=1S/C21H13NO6S2/c1-27-15-8-4-5-11(17(15)23)9-16-19(25)22(21(29)30-16)10-13-18(24)12-6-2-3-7-14(12)28-20(13)26/h2-10,23H,1H3/b13-10+,16-9-

InChIKey

CLNIRWFKRUWELS-RZFZWBDTSA-N

Compound name

(3E)-3-[[(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione

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]+	440.02571	199.9
[M+Na]+	462.00765	209.4
[M-H]-	438.01115	208.6
[M+NH4]+	457.05225	209.8
[M+K]+	477.98159	202.7
[M+H-H2O]+	422.01569	193.8
[M+HCOO]-	484.01663	206.9
[M+CH3COO]-	498.03228	223.6
[M+Na-2H]-	459.99310	196.2
[M]+	439.01788	203.2
[M]-	439.01898	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.02571

199.9

[M+Na]+

462.00765

209.4

[M-H]-

438.01115

208.6

[M+NH4]+

457.05225

209.8

[M+K]+

477.98159

202.7

[M+H-H2O]+

422.01569

193.8

[M+HCOO]-

484.01663

206.9

[M+CH3COO]-

498.03228

223.6

[M+Na-2H]-

459.99310

196.2

[M]+

439.01788

203.2

[M]-

439.01898

203.2

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

Nsc658483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe