PubChemLite - 623935-37-5 (C25H24N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N=C(S3)N4CCOCC4)C5=CC=CC=C5)OC

InChI

InChI=1S/C25H24N4O3S/c1-17-14-18(8-9-21(17)31-2)23-19(16-29(27-23)20-6-4-3-5-7-20)15-22-24(30)26-25(33-22)28-10-12-32-13-11-28/h3-9,14-16H,10-13H2,1-2H3/b22-15-

InChIKey

MRHIRDGTGIVFTR-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

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]+	461.16420	211.5
[M+Na]+	483.14614	219.7
[M-H]-	459.14964	223.6
[M+NH4]+	478.19074	217.2
[M+K]+	499.12008	213.6
[M+H-H2O]+	443.15418	201.0
[M+HCOO]-	505.15512	222.5
[M+CH3COO]-	519.17077	219.6
[M+Na-2H]-	481.13159	204.1
[M]+	460.15637	212.6
[M]-	460.15747	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.16420

211.5

[M+Na]+

483.14614

219.7

[M-H]-

459.14964

223.6

[M+NH4]+

478.19074

217.2

[M+K]+

499.12008

213.6

[M+H-H2O]+

443.15418

201.0

[M+HCOO]-

505.15512

222.5

[M+CH3COO]-

519.17077

219.6

[M+Na-2H]-

481.13159

204.1

[M]+

460.15637

212.6

[M]-

460.15747

212.6

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

623935-37-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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