618075-63-1 (C25H23N3O3S)

Structural Information

Molecular Formula

SMILES

CC1C(=CC2=CC=CC=C2O1)/C=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OCC(C)C)S3

InChI

InChI=1S/C25H23N3O3S/c1-15(2)14-30-20-10-8-17(9-11-20)23-26-25-28(27-23)24(29)22(32-25)13-19-12-18-6-4-5-7-21(18)31-16(19)3/h4-13,15-16H,14H2,1-3H3/b22-13+

InChIKey

QRNJNWMARROPQP-LPYMAVHISA-N

Compound name

(5E)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-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]+	446.153306	209.0
[M+Na]+	468.135248	220.5
[M-H]-	444.138754	219.1
[M+NH4]+	463.179853	219.5
[M+K]+	484.109188	214.6
[M+H-H2O]+	428.143290	200.7
[M+HCOO]-	490.144231	222.5
[M+CH3COO]-	504.159881	218.9
[M+Na-2H]-	466.120696	205.9
[M]+	445.14548142	217.5
[M]-	445.14657858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.153306

209.0

[M+Na]+

468.135248

220.5

[M-H]-

444.138754

219.1

[M+NH4]+

463.179853

219.5

[M+K]+

484.109188

214.6

[M+H-H2O]+

428.143290

200.7

[M+HCOO]-

490.144231

222.5

[M+CH3COO]-

504.159881

218.9

[M+Na-2H]-

466.120696

205.9

[M]+

445.14548142

217.5

[M]-

445.14657858

217.5

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

618075-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe