CID 6477127

Nsc637636

Structural Information

Molecular Formula
C15H8N4O4S
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N3C(=NN=C3S2)C4=CC=CO4)[N+](=O)[O-]
InChI
InChI=1S/C15H8N4O4S/c20-14-12(8-9-4-1-2-5-10(9)19(21)22)24-15-17-16-13(18(14)15)11-6-3-7-23-11/h1-8H/b12-8-
InChIKey
NPLIICNZFUOSIV-WQLSENKSSA-N
Compound name
(6Z)-3-(furan-2-yl)-6-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0266 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.03388 175.5
[M+Na]+ 363.01582 187.9
[M-H]- 339.01932 186.9
[M+NH4]+ 358.06042 190.0
[M+K]+ 378.98976 180.3
[M+H-H2O]+ 323.02386 173.3
[M+HCOO]- 385.02480 197.9
[M+CH3COO]- 399.04045 198.8
[M+Na-2H]- 361.00127 178.9
[M]+ 340.02605 181.7
[M]- 340.02715 181.7
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.