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]+ 424.055776 196.8
[M+Na]+ 446.037718 196.6
[M-H]- 422.041224 203.6
[M+NH4]+ 441.082323 204.5
[M+K]+ 462.011658 186.9
[M+H-H2O]+ 406.045760 196.2
[M+HCOO]- 468.046701 218.7
[M+CH3COO]- 482.062351 212.2
[M+Na-2H]- 444.023166 201.8
[M]+ 423.04795142 195.2
[M]- 423.04904858 195.2
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.