PubChemLite - 624726-74-5 (C32H25ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Cl)C(=O)/C(=C\C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)/S2)C

InChI

InChI=1S/C32H25ClN4O3S/c1-3-40-31(39)27-20(2)34-32-37(29(27)22-14-16-24(33)17-15-22)30(38)26(41-32)18-23-19-36(25-12-8-5-9-13-25)35-28(23)21-10-6-4-7-11-21/h4-19,29H,3H2,1-2H3/b26-18+

InChIKey

HBSNCGBARBOKEN-NLRVBDNBSA-N

Compound name

ethyl (2E)-5-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-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]+	581.14088	242.6
[M+Na]+	603.12282	254.7
[M-H]-	579.12632	256.3
[M+NH4]+	598.16742	246.6
[M+K]+	619.09676	244.9
[M+H-H2O]+	563.13086	230.9
[M+HCOO]-	625.13180	252.3
[M+CH3COO]-	639.14745	250.0
[M+Na-2H]-	601.10827	236.2
[M]+	580.13305	252.3
[M]-	580.13415	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.14088

242.6

[M+Na]+

603.12282

254.7

[M-H]-

579.12632

256.3

[M+NH4]+

598.16742

246.6

[M+K]+

619.09676

244.9

[M+H-H2O]+

563.13086

230.9

[M+HCOO]-

625.13180

252.3

[M+CH3COO]-

639.14745

250.0

[M+Na-2H]-

601.10827

236.2

[M]+

580.13305

252.3

[M]-

580.13415

252.3

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

624726-74-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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