618077-80-8 (C26H23N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23N3O4S2/c1-5-12-28-17-10-7-6-9-16(17)20(23(28)30)22-24(31)29-21(18-11-8-13-34-18)19(25(32)33-14(2)3)15(4)27-26(29)35-22/h5-11,13-14,21H,1,12H2,2-4H3/b22-20-

InChIKey

XAQFJYYYBKXMKJ-XDOYNYLZSA-N

Compound name

propan-2-yl (2Z)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-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]+	506.120276	224.0
[M+Na]+	528.102218	236.4
[M-H]-	504.105724	234.6
[M+NH4]+	523.146823	236.1
[M+K]+	544.076158	229.8
[M+H-H2O]+	488.110260	219.7
[M+HCOO]-	550.111201	233.8
[M+CH3COO]-	564.126851	233.3
[M+Na-2H]-	526.087666	215.5
[M]+	505.11245142	234.8
[M]-	505.11354858	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.120276

224.0

[M+Na]+

528.102218

236.4

[M-H]-

504.105724

234.6

[M+NH4]+

523.146823

236.1

[M+K]+

544.076158

229.8

[M+H-H2O]+

488.110260

219.7

[M+HCOO]-

550.111201

233.8

[M+CH3COO]-

564.126851

233.3

[M+Na-2H]-

526.087666

215.5

[M]+

505.11245142

234.8

[M]-

505.11354858

234.8

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

618077-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe