CID 16429332

4-[(e)-(2-(4-methylphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]phenyl acetate

Structural Information

Molecular Formula
C20H15N3O3S
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)OC(=O)C)/SC3=N2
InChI
InChI=1S/C20H15N3O3S/c1-12-3-7-15(8-4-12)18-21-20-23(22-18)19(25)17(27-20)11-14-5-9-16(10-6-14)26-13(2)24/h3-11H,1-2H3/b17-11+
InChIKey
IMWLXXYCDMWFJK-GZTJUZNOSA-N
Compound name
[4-[(E)-[2-(4-methylphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.0834 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09068 189.7
[M+Na]+ 400.07262 202.6
[M-H]- 376.07612 199.2
[M+NH4]+ 395.11722 203.4
[M+K]+ 416.04656 196.2
[M+H-H2O]+ 360.08066 181.6
[M+HCOO]- 422.08160 207.7
[M+CH3COO]- 436.09725 201.5
[M+Na-2H]- 398.05807 187.7
[M]+ 377.08285 197.6
[M]- 377.08395 197.6
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.