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 196.8
[M+Na]+ 446.03772 196.6
[M-H]- 422.04122 203.6
[M+NH4]+ 441.08232 204.5
[M+K]+ 462.01166 186.9
[M+H-H2O]+ 406.04576 196.2
[M+HCOO]- 468.04670 218.7
[M+CH3COO]- 482.06235 212.2
[M+Na-2H]- 444.02317 201.8
[M]+ 423.04795 195.2
[M]- 423.04905 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.