CID 9578724

Brn 1336824

Structural Information

Molecular Formula
C15H13N5O8S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C=N/NC(=O)[C@H](CO)NC(=O)C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C15H13N5O8S/c21-8-10(17-15(23)11-4-6-13(29-11)20(26)27)14(22)18-16-7-1-2-9-3-5-12(28-9)19(24)25/h1-7,10,21H,8H2,(H,17,23)(H,18,22)/b2-1+,16-7+/t10-/m0/s1
InChIKey
HPVXTNPAEGPQRB-XVVLJALBSA-N
Compound name
N-[(2S)-3-hydroxy-1-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopropan-2-yl]-5-nitrothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0485 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.05578 188.2
[M+Na]+ 446.03772 193.9
[M+NH4]+ 441.08232 196.7
[M+K]+ 462.01166 202.9
[M-H]- 422.04122 185.2
[M+Na-2H]- 444.02317 185.4
[M]+ 423.04795 190.3
[M]- 423.04905 190.3
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.