CID 9578721

Brn 1337007

Structural Information

Molecular Formula
C21H17N5O7S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N/N=C/C=C/C2=CC=C(O2)[N+](=O)[O-])NC(=O)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C21H17N5O7S/c27-20(24-22-12-4-7-15-8-10-18(33-15)25(29)30)16(13-14-5-2-1-3-6-14)23-21(28)17-9-11-19(34-17)26(31)32/h1-12,16H,13H2,(H,23,28)(H,24,27)/b7-4+,22-12+/t16-/m0/s1
InChIKey
LPPCYPYXJPZSAK-UOYSBZIOSA-N
Compound name
5-nitro-N-[(2S)-1-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.08487 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.09215 209.6
[M+Na]+ 506.07409 216.6
[M+NH4]+ 501.11869 212.4
[M+K]+ 522.04803 218.6
[M-H]- 482.07759 216.4
[M+Na-2H]- 504.05954 214.1
[M]+ 483.08432 212.0
[M]- 483.08542 212.0
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.