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	209.3
[M+Na]+	483.14614	224.1
[M+NH4]+	478.19074	215.4
[M+K]+	499.12008	218.2
[M-H]-	459.14964	217.6
[M+Na-2H]-	481.13159	217.3
[M]+	460.15637	214.2
[M]-	460.15747	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.16420

209.3

[M+Na]+

483.14614

224.1

[M+NH4]+

478.19074

215.4

[M+K]+

499.12008

218.2

[M-H]-

459.14964

217.6

[M+Na-2H]-

481.13159

217.3

[M]+

460.15637

214.2

[M]-

460.15747

214.2

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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