606956-86-9 (C23H21N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2)OC

InChI

InChI=1S/C23H21N3O4S/c1-14(2)13-30-17-10-9-15(11-18(17)29-3)12-19-22(28)26-23(31-19)24-21(27)20(25-26)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3/b19-12-

InChIKey

SRXJEEAQUYJLFS-UNOMPAQXSA-N

Compound name

(2Z)-2-[[3-methoxy-4-(2-methylpropoxy)phenyl]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]+	436.132546	204.7
[M+Na]+	458.114488	216.3
[M-H]-	434.117994	213.1
[M+NH4]+	453.159093	213.8
[M+K]+	474.088428	209.3
[M+H-H2O]+	418.122530	194.6
[M+HCOO]-	480.123471	220.5
[M+CH3COO]-	494.139121	214.6
[M+Na-2H]-	456.099936	203.8
[M]+	435.12472142	213.9
[M]-	435.12581858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.132546

204.7

[M+Na]+

458.114488

216.3

[M-H]-

434.117994

213.1

[M+NH4]+

453.159093

213.8

[M+K]+

474.088428

209.3

[M+H-H2O]+

418.122530

194.6

[M+HCOO]-

480.123471

220.5

[M+CH3COO]-

494.139121

214.6

[M+Na-2H]-

456.099936

203.8

[M]+

435.12472142

213.9

[M]-

435.12581858

213.9

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

606956-86-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe