CID 2060812

606960-45-6

Structural Information

Molecular Formula
C19H13N3O3S
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C19H13N3O3S/c1-12(23)25-15-9-7-13(8-10-15)11-16-18(24)22-19(26-16)20-17(21-22)14-5-3-2-4-6-14/h2-11H,1H3/b16-11+
InChIKey
LVPOHRNJVYADNV-LFIBNONCSA-N
Compound name
[4-[(E)-(6-oxo-2-phenyl-[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

363.06775 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07503 185.0
[M+Na]+ 386.05697 197.6
[M-H]- 362.06047 194.3
[M+NH4]+ 381.10157 199.1
[M+K]+ 402.03091 191.5
[M+H-H2O]+ 346.06501 176.9
[M+HCOO]- 408.06595 203.5
[M+CH3COO]- 422.08160 197.0
[M+Na-2H]- 384.04242 184.2
[M]+ 363.06720 192.2
[M]- 363.06830 192.2
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.