CID 1902042

Ac1lyl1k

Structural Information

Molecular Formula
C17H11N3O4S
SMILES
CC(=O)OC1=CC=CC=C1C2=NN3C(=O)/C(=C\C4=CC=CO4)/SC3=N2
InChI
InChI=1S/C17H11N3O4S/c1-10(21)24-13-7-3-2-6-12(13)15-18-17-20(19-15)16(22)14(25-17)9-11-5-4-8-23-11/h2-9H,1H3/b14-9+
InChIKey
LWXISUIBGGSKFX-NTEUORMPSA-N
Compound name
[2-[(5E)-5-(furan-2-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.04703 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05431 179.8
[M+Na]+ 376.03625 194.2
[M-H]- 352.03975 191.2
[M+NH4]+ 371.08085 195.2
[M+K]+ 392.01019 190.9
[M+H-H2O]+ 336.04429 173.9
[M+HCOO]- 398.04523 200.7
[M+CH3COO]- 412.06088 193.5
[M+Na-2H]- 374.02170 178.4
[M]+ 353.04648 190.8
[M]- 353.04758 190.8
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.