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 216.2
[M+Na]+ 506.07409 214.9
[M-H]- 482.07759 227.0
[M+NH4]+ 501.11869 221.8
[M+K]+ 522.04803 204.4
[M+H-H2O]+ 466.08213 214.5
[M+HCOO]- 528.08307 238.8
[M+CH3COO]- 542.09872 225.9
[M+Na-2H]- 504.05954 220.4
[M]+ 483.08432 215.0
[M]- 483.08542 215.0
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.