CID 6369206

606961-97-1

Structural Information

Molecular Formula
C18H13N3OS2
SMILES
CSC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C18H13N3OS2/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
YZMRBJZYNMQIPP-RVDMUPIBSA-N
Compound name
(5E)-5-[(4-methylsulfanylphenyl)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

351.05002 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05730 180.2
[M+Na]+ 374.03924 195.0
[M-H]- 350.04274 189.3
[M+NH4]+ 369.08384 195.9
[M+K]+ 390.01318 186.9
[M+H-H2O]+ 334.04728 173.7
[M+HCOO]- 396.04822 194.7
[M+CH3COO]- 410.06387 192.6
[M+Na-2H]- 372.02469 178.9
[M]+ 351.04947 187.1
[M]- 351.05057 187.1
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.