PubChemLite - 624723-09-7 (C26H17FN4O2S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C5=CC=CC=C5N=C4S3)C6=CC=CC=C6)F

InChI

InChI=1S/C26H17FN4O2S/c1-33-22-12-11-16(13-19(22)27)24-17(15-30(29-24)18-7-3-2-4-8-18)14-23-25(32)31-21-10-6-5-9-20(21)28-26(31)34-23/h2-15H,1H3/b23-14-

InChIKey

GMRIGPZBGXMZHK-UCQKPKSFSA-N

Compound name

(2Z)-2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-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]+	469.11290	212.2
[M+Na]+	491.09484	227.6
[M-H]-	467.09834	224.6
[M+NH4]+	486.13944	223.8
[M+K]+	507.06878	218.9
[M+H-H2O]+	451.10288	203.1
[M+HCOO]-	513.10382	229.7
[M+CH3COO]-	527.11947	223.0
[M+Na-2H]-	489.08029	208.1
[M]+	468.10507	221.2
[M]-	468.10617	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.11290

212.2

[M+Na]+

491.09484

227.6

[M-H]-

467.09834

224.6

[M+NH4]+

486.13944

223.8

[M+K]+

507.06878

218.9

[M+H-H2O]+

451.10288

203.1

[M+HCOO]-

513.10382

229.7

[M+CH3COO]-

527.11947

223.0

[M+Na-2H]-

489.08029

208.1

[M]+

468.10507

221.2

[M]-

468.10617

221.2

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

624723-09-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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