PubChemLite - Nsc659460 (C18H13N3O4S2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)C=C3C(=O)NC(=O)NC3=O

InChI

InChI=1S/C18H13N3O4S2/c1-10(7-11-5-3-2-4-6-11)8-13-16(24)21(18(26)27-13)9-12-14(22)19-17(25)20-15(12)23/h2-9H,1H3,(H2,19,20,22,23,25)/b10-7+,13-8-

InChIKey

OSEJWEDHCMQAEQ-SAJCGKLUSA-N

Compound name

5-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

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]+	400.04204	193.1
[M+Na]+	422.02398	200.4
[M-H]-	398.02748	195.6
[M+NH4]+	417.06858	201.1
[M+K]+	437.99792	190.3
[M+H-H2O]+	382.03202	186.4
[M+HCOO]-	444.03296	195.4
[M+CH3COO]-	458.04861	211.9
[M+Na-2H]-	420.00943	184.8
[M]+	399.03421	188.1
[M]-	399.03531	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.04204

193.1

[M+Na]+

422.02398

200.4

[M-H]-

398.02748

195.6

[M+NH4]+

417.06858

201.1

[M+K]+

437.99792

190.3

[M+H-H2O]+

382.03202

186.4

[M+HCOO]-

444.03296

195.4

[M+CH3COO]-

458.04861

211.9

[M+Na-2H]-

420.00943

184.8

[M]+

399.03421

188.1

[M]-

399.03531

188.1

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

Nsc659460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe