CID 16429626

606952-36-7

Structural Information

Molecular Formula
C18H13N3OS
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4)/SC3=N2
InChI
InChI=1S/C18H13N3OS/c1-12-7-9-14(10-8-12)16-19-18-21(20-16)17(22)15(23-18)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKey
SFLLIWHECBVTCC-RVDMUPIBSA-N
Compound name
(5E)-5-benzylidene-2-(4-methylphenyl)-[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

319.07794 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08522 174.3
[M+Na]+ 342.06716 188.2
[M-H]- 318.07066 183.6
[M+NH4]+ 337.11176 190.7
[M+K]+ 358.04110 180.9
[M+H-H2O]+ 302.07520 166.4
[M+HCOO]- 364.07614 193.7
[M+CH3COO]- 378.09179 187.3
[M+Na-2H]- 340.05261 174.6
[M]+ 319.07739 179.9
[M]- 319.07849 179.9
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.