CID 1547149

606949-63-7

Structural Information

Molecular Formula
C18H14N4O3S
SMILES
COC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2)OC
InChI
InChI=1S/C18H14N4O3S/c1-24-13-4-3-11(9-14(13)25-2)10-15-17(23)22-18(26-15)20-16(21-22)12-5-7-19-8-6-12/h3-10H,1-2H3/b15-10+
InChIKey
UBISCKOBWFDSFS-XNTDXEJSSA-N
Compound name
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.07867 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08595 184.9
[M+Na]+ 389.06789 198.8
[M-H]- 365.07139 193.2
[M+NH4]+ 384.11249 197.8
[M+K]+ 405.04183 192.5
[M+H-H2O]+ 349.07593 176.3
[M+HCOO]- 411.07687 203.1
[M+CH3COO]- 425.09252 196.9
[M+Na-2H]- 387.05334 184.6
[M]+ 366.07812 193.8
[M]- 366.07922 193.8
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.