CID 9574965

Furak.

Structural Information

Molecular Formula
C17H16N6O5S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C=C/C2=CC=C(O2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C17H16N6O5S/c1-2-22-16(13-6-4-10-27-13)20-21-17(22)29-11-14(24)19-18-9-3-5-12-7-8-15(28-12)23(25)26/h3-10H,2,11H2,1H3,(H,19,24)/b5-3+,18-9+
InChIKey
JRBKFDWUWYKWJC-OBQYLLBLSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.0903 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09758 197.9
[M+Na]+ 439.07952 204.3
[M-H]- 415.08302 208.7
[M+NH4]+ 434.12412 206.4
[M+K]+ 455.05346 198.6
[M+H-H2O]+ 399.08756 193.7
[M+HCOO]- 461.08850 220.1
[M+CH3COO]- 475.10415 218.6
[M+Na-2H]- 437.06497 199.9
[M]+ 416.08975 204.1
[M]- 416.09085 204.1
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.