PubChemLite - Nsc652030 (C24H19N5O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C\1/N(C2=C(S1)C(=O)N(C=N2)/N=C/C3=CC=C(C=C3)OC)C4=CC=CC=C4)/C#N

InChI

InChI=1S/C24H19N5O4S/c1-3-33-24(31)19(13-25)23-29(17-7-5-4-6-8-17)21-20(34-23)22(30)28(15-26-21)27-14-16-9-11-18(32-2)12-10-16/h4-12,14-15H,3H2,1-2H3/b23-19-,27-14+

InChIKey

WSZRJYQCZHMVAK-XIBLYYCGSA-N

Compound name

ethyl (2Z)-2-cyano-2-[6-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]acetate

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]+	474.12306	218.3
[M+Na]+	496.10500	227.7
[M-H]-	472.10850	223.6
[M+NH4]+	491.14960	223.9
[M+K]+	512.07894	219.9
[M+H-H2O]+	456.11304	200.6
[M+HCOO]-	518.11398	228.7
[M+CH3COO]-	532.12963	224.0
[M+Na-2H]-	494.09045	215.5
[M]+	473.11523	217.7
[M]-	473.11633	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.12306

218.3

[M+Na]+

496.10500

227.7

[M-H]-

472.10850

223.6

[M+NH4]+

491.14960

223.9

[M+K]+

512.07894

219.9

[M+H-H2O]+

456.11304

200.6

[M+HCOO]-

518.11398

228.7

[M+CH3COO]-

532.12963

224.0

[M+Na-2H]-

494.09045

215.5

[M]+

473.11523

217.7

[M]-

473.11633

217.7

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

Nsc652030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe