4-[(z)-(6-benzyl-3,7-dioxo-7h-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3h)-ylidene)methyl]-2-methoxyphenyl acetate (C22H17N3O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)CC4=CC=CC=C4)S2)OC

InChI

InChI=1S/C22H17N3O5S/c1-13(26)30-17-9-8-15(11-18(17)29-2)12-19-21(28)25-22(31-19)23-20(27)16(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3/b19-12-

InChIKey

JHIFOZNYHDCCFQ-UNOMPAQXSA-N

Compound name

[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate

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]+	436.096176	202.9
[M+Na]+	458.078118	215.0
[M-H]-	434.081624	211.6
[M+NH4]+	453.122723	211.9
[M+K]+	474.052058	208.4
[M+H-H2O]+	418.086160	193.0
[M+HCOO]-	480.087101	219.4
[M+CH3COO]-	494.102751	213.1
[M+Na-2H]-	456.063566	202.7
[M]+	435.08835142	212.4
[M]-	435.08944858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.096176

202.9

[M+Na]+

458.078118

215.0

[M-H]-

434.081624

211.6

[M+NH4]+

453.122723

211.9

[M+K]+

474.052058

208.4

[M+H-H2O]+

418.086160

193.0

[M+HCOO]-

480.087101

219.4

[M+CH3COO]-

494.102751

213.1

[M+Na-2H]-

456.063566

202.7

[M]+

435.08835142

212.4

[M]-

435.08944858

212.4

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

4-[(z)-(6-benzyl-3,7-dioxo-7h-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3h)-ylidene)methyl]-2-methoxyphenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe