CID 9571705

Nsc647123

Structural Information

Molecular Formula
C14H11N5O11S2
SMILES
C1=C(OC(=C1)S(=O)(=O)O)C2=C(OC(=C2[N+](=O)[O-])/C=N/N=C(N)N)C3=CC=C(O3)S(=O)(=O)O
InChI
InChI=1S/C14H11N5O11S2/c15-14(16)18-17-5-8-12(19(20)21)11(6-1-3-9(28-6)31(22,23)24)13(30-8)7-2-4-10(29-7)32(25,26)27/h1-5H,(H4,15,16,18)(H,22,23,24)(H,25,26,27)/b17-5+
InChIKey
YFNWGOKSQBGLEX-YAXRCOADSA-N
Compound name
5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-4-nitro-2-(5-sulfofuran-2-yl)furan-3-yl]furan-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.98965 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.99693 221.1
[M+Na]+ 511.97887 228.7
[M-H]- 487.98237 226.1
[M+NH4]+ 507.02347 228.0
[M+K]+ 527.95281 236.1
[M+H-H2O]+ 471.98691 213.7
[M+HCOO]- 533.98785 229.6
[M+CH3COO]- 548.00350 229.5
[M+Na-2H]- 509.96432 245.0
[M]+ 488.98910 260.0
[M]- 488.99020 260.0
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.