CID 5893388

Nsc637612

Structural Information

Molecular Formula
C16H9N3O4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N4C(=NN=C4S3)C5=CC=CO5
InChI
InChI=1S/C16H9N3O4S/c20-15-13(7-9-3-4-10-12(6-9)23-8-22-10)24-16-18-17-14(19(15)16)11-2-1-5-21-11/h1-7H,8H2/b13-7-
InChIKey
HTWRBHOQZOJEDI-QPEQYQDCSA-N
Compound name
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-3-(furan-2-yl)-[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

339.03137 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.03865 171.0
[M+Na]+ 362.02059 186.8
[M-H]- 338.02409 185.0
[M+NH4]+ 357.06519 187.4
[M+K]+ 377.99453 186.6
[M+H-H2O]+ 322.02863 169.1
[M+HCOO]- 384.02957 191.0
[M+CH3COO]- 398.04522 186.0
[M+Na-2H]- 360.00604 169.8
[M]+ 339.03082 182.9
[M]- 339.03192 182.9
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.