PubChemLite - 357438-61-0 (C28H24N2O3S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C\C4=CC=CC5=CC=CC=C54)/S2)C

InChI

InChI=1S/C28H24N2O3S2/c1-4-33-27(32)24-17(2)29-28-30(25(24)19-12-14-21(34-3)15-13-19)26(31)23(35-28)16-20-10-7-9-18-8-5-6-11-22(18)20/h5-16,25H,4H2,1-3H3/b23-16+

InChIKey

ZJRYOULSRQLONL-XQNSMLJCSA-N

Compound name

ethyl (2E)-7-methyl-5-(4-methylsulfanylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-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]+	501.13011	221.0
[M+Na]+	523.11205	232.8
[M-H]-	499.11555	230.5
[M+NH4]+	518.15665	230.4
[M+K]+	539.08599	223.6
[M+H-H2O]+	483.12009	212.2
[M+HCOO]-	545.12103	231.0
[M+CH3COO]-	559.13668	229.6
[M+Na-2H]-	521.09750	219.5
[M]+	500.12228	230.2
[M]-	500.12338	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.13011

221.0

[M+Na]+

523.11205

232.8

[M-H]-

499.11555

230.5

[M+NH4]+

518.15665

230.4

[M+K]+

539.08599

223.6

[M+H-H2O]+

483.12009

212.2

[M+HCOO]-

545.12103

231.0

[M+CH3COO]-

559.13668

229.6

[M+Na-2H]-

521.09750

219.5

[M]+

500.12228

230.2

[M]-

500.12338

230.2

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

357438-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe