CID 1184338

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

Molecular Formula
C22H17N3O5S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0889 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09618 202.9
[M+Na]+ 458.07812 215.0
[M-H]- 434.08162 211.6
[M+NH4]+ 453.12272 211.9
[M+K]+ 474.05206 208.4
[M+H-H2O]+ 418.08616 193.0
[M+HCOO]- 480.08710 219.4
[M+CH3COO]- 494.10275 213.1
[M+Na-2H]- 456.06357 202.7
[M]+ 435.08835 212.4
[M]- 435.08945 212.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.