PubChemLite - 618078-11-8 (C25H23N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)C)/SC2=N1)C5=CC=CS5)C(=O)OCC(C)C

InChI

InChI=1S/C25H23N3O4S2/c1-13(2)12-32-24(31)18-14(3)26-25-28(20(18)17-10-7-11-33-17)23(30)21(34-25)19-15-8-5-6-9-16(15)27(4)22(19)29/h5-11,13,20H,12H2,1-4H3/b21-19-

InChIKey

JSJHCPFHSKIJRZ-VZCXRCSSSA-N

Compound name

2-methylpropyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-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.

618078-11-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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