PubChemLite - 624724-65-8 (C26H25FN4O3S)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(O1)C)C2=NC(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)F)C5=CC=CC=C5)/S2

InChI

InChI=1S/C26H25FN4O3S/c1-16-13-30(14-17(2)34-16)26-28-25(32)23(35-26)12-19-15-31(20-7-5-4-6-8-20)29-24(19)18-9-10-22(33-3)21(27)11-18/h4-12,15-17H,13-14H2,1-3H3/b23-12-

InChIKey

SEYKVBKYECIZQZ-FMCGGJTJSA-N

Compound name

(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	493.17043	220.2
[M+Na]+	515.15237	229.6
[M-H]-	491.15587	231.5
[M+NH4]+	510.19697	225.1
[M+K]+	531.12631	222.7
[M+H-H2O]+	475.16041	209.0
[M+HCOO]-	537.16135	229.7
[M+CH3COO]-	551.17700	227.8
[M+Na-2H]-	513.13782	210.4
[M]+	492.16260	221.7
[M]-	492.16370	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17043

220.2

[M+Na]+

515.15237

229.6

[M-H]-

491.15587

231.5

[M+NH4]+

510.19697

225.1

[M+K]+

531.12631

222.7

[M+H-H2O]+

475.16041

209.0

[M+HCOO]-

537.16135

229.7

[M+CH3COO]-

551.17700

227.8

[M+Na-2H]-

513.13782

210.4

[M]+

492.16260

221.7

[M]-

492.16370

221.7

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

624724-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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