CID 24846833

Brn 5638179

Structural Information

Molecular Formula
C17H10N4O4S
SMILES
C1=CC=C(C=C1)C2=NN=C3N2C(=O)/C(=C\C=C\C4=CC=C(O4)[N+](=O)[O-])/S3
InChI
InChI=1S/C17H10N4O4S/c22-16-13(8-4-7-12-9-10-14(25-12)21(23)24)26-17-19-18-15(20(16)17)11-5-2-1-3-6-11/h1-10H/b7-4+,13-8+
InChIKey
QRQZQRHUMUDHNN-ZAUJTXRMSA-N
Compound name
(6E)-6-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-phenyl-[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

366.04227 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04955 185.0
[M+Na]+ 389.03149 196.8
[M-H]- 365.03499 196.0
[M+NH4]+ 384.07609 198.4
[M+K]+ 405.00543 188.2
[M+H-H2O]+ 349.03953 182.4
[M+HCOO]- 411.04047 206.9
[M+CH3COO]- 425.05612 203.0
[M+Na-2H]- 387.01694 187.3
[M]+ 366.04172 191.0
[M]- 366.04282 191.0
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.