CID 3013630

(ferene)2pt(ii)

Structural Information

Molecular Formula
C16H10N4O8S2
SMILES
C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC(=CO3)S(=O)(=O)O)C4=CC(=CO4)S(=O)(=O)O
InChI
InChI=1S/C16H10N4O8S2/c21-29(22,23)9-5-12(27-7-9)14-15(13-6-10(8-28-13)30(24,25)26)19-20-16(18-14)11-3-1-2-4-17-11/h1-8H,(H,21,22,23)(H,24,25,26)
InChIKey
HBLVXZVJFBHPHV-UHFFFAOYSA-N
Compound name
5-[3-pyridin-2-yl-6-(4-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.99402 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.00130 197.4
[M+Na]+ 472.98324 209.8
[M-H]- 448.98674 207.2
[M+NH4]+ 468.02784 201.3
[M+K]+ 488.95718 206.9
[M+H-H2O]+ 432.99128 192.1
[M+HCOO]- 494.99222 207.0
[M+CH3COO]- 509.00787 207.3
[M+Na-2H]- 470.96869 200.8
[M]+ 449.99347 205.9
[M]- 449.99457 205.9
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.