PubChemLite - 618078-14-1 (C25H23N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OC(C)C)C5=CC=CS5)/C1=O

InChI

InChI=1S/C25H23N3O4S2/c1-5-27-16-10-7-6-9-15(16)19(22(27)29)21-23(30)28-20(17-11-8-12-33-17)18(24(31)32-13(2)3)14(4)26-25(28)34-21/h6-13,20H,5H2,1-4H3/b21-19-

InChIKey

ISOMIDGKEFBVDA-VZCXRCSSSA-N

Compound name

propan-2-yl (2Z)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	494.12028	219.9
[M+Na]+	516.10222	232.6
[M-H]-	492.10572	230.7
[M+NH4]+	511.14682	232.7
[M+K]+	532.07616	226.7
[M+H-H2O]+	476.11026	215.8
[M+HCOO]-	538.11120	230.0
[M+CH3COO]-	552.12685	229.7
[M+Na-2H]-	514.08767	211.9
[M]+	493.11245	231.2
[M]-	493.11355	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.12028

219.9

[M+Na]+

516.10222

232.6

[M-H]-

492.10572

230.7

[M+NH4]+

511.14682

232.7

[M+K]+

532.07616

226.7

[M+H-H2O]+

476.11026

215.8

[M+HCOO]-

538.11120

230.0

[M+CH3COO]-

552.12685

229.7

[M+Na-2H]-

514.08767

211.9

[M]+

493.11245

231.2

[M]-

493.11355

231.2

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

618078-14-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe