CID 9578714

Brn 1335227

Structural Information

Molecular Formula
C14H11N5O7S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C=N/NC(=O)CNC(=O)C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O7S/c20-11(8-15-14(21)10-4-6-13(27-10)19(24)25)17-16-7-1-2-9-3-5-12(26-9)18(22)23/h1-7H,8H2,(H,15,21)(H,17,20)/b2-1+,16-7+
InChIKey
HBXUEKVSTHMBAJ-JZWWORHXSA-N
Compound name
5-nitro-N-[2-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.03793 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.04521 191.5
[M+Na]+ 416.02715 193.1
[M-H]- 392.03065 199.9
[M+NH4]+ 411.07175 201.4
[M+K]+ 432.00109 183.0
[M+H-H2O]+ 376.03519 191.0
[M+HCOO]- 438.03613 216.1
[M+CH3COO]- 452.05178 209.1
[M+Na-2H]- 414.01260 197.4
[M]+ 393.03738 190.8
[M]- 393.03848 190.8
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.