PubChemLite - 624723-94-0 (C30H22FN5O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=O)C(=N4)C5=CC=CC=C5)S3)C6=CC=CC=C6)F

InChI

InChI=1S/C30H22FN5O3S/c1-2-15-39-24-14-13-20(16-23(24)31)26-21(18-35(33-26)22-11-7-4-8-12-22)17-25-29(38)36-30(40-25)32-28(37)27(34-36)19-9-5-3-6-10-19/h3-14,16-18H,2,15H2,1H3/b25-17-

InChIKey

MRFFPNCOKPTBQX-UQQQWYQISA-N

Compound name

(2Z)-2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

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]+	552.15004	234.4
[M+Na]+	574.13198	247.3
[M-H]-	550.13548	246.0
[M+NH4]+	569.17658	237.4
[M+K]+	590.10592	236.8
[M+H-H2O]+	534.14002	221.6
[M+HCOO]-	596.14096	248.0
[M+CH3COO]-	610.15661	241.9
[M+Na-2H]-	572.11743	229.5
[M]+	551.14221	241.3
[M]-	551.14331	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15004

234.4

[M+Na]+

574.13198

247.3

[M-H]-

550.13548

246.0

[M+NH4]+

569.17658

237.4

[M+K]+

590.10592

236.8

[M+H-H2O]+

534.14002

221.6

[M+HCOO]-

596.14096

248.0

[M+CH3COO]-

610.15661

241.9

[M+Na-2H]-

572.11743

229.5

[M]+

551.14221

241.3

[M]-

551.14331

241.3

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

624723-94-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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