CID 741906

Nsc 282470

Structural Information

Molecular Formula
C18H13N3O2S
SMILES
COC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C18H13N3O2S/c1-23-14-9-7-12(8-10-14)11-15-17(22)21-18(24-15)19-16(20-21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKey
QDPJYAHUAMXELX-RVDMUPIBSA-N
Compound name
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-[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

335.07285 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08013 177.5
[M+Na]+ 358.06207 191.1
[M-H]- 334.06557 186.8
[M+NH4]+ 353.10667 193.0
[M+K]+ 374.03601 184.4
[M+H-H2O]+ 318.07011 169.4
[M+HCOO]- 380.07105 197.0
[M+CH3COO]- 394.08670 190.3
[M+Na-2H]- 356.04752 178.0
[M]+ 335.07230 184.4
[M]- 335.07340 184.4
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.