CID 468216

Nf 226

Structural Information

Molecular Formula
C15H10N2O13S3
SMILES
C1=CC(=C2C=C(C=C(C2=C1NC(=O)C3=CC=C(O3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H10N2O13S3/c18-15(10-2-4-13(30-10)17(19)20)16-9-1-3-11(32(24,25)26)8-5-7(31(21,22)23)6-12(14(8)9)33(27,28)29/h1-6H,(H,16,18)(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
VTWXICRITTVFFS-UHFFFAOYSA-N
Compound name
8-[(5-nitrofuran-2-carbonyl)amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.9345 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.94178 206.4
[M+Na]+ 544.92372 208.4
[M-H]- 520.92722 208.8
[M+NH4]+ 539.96832 208.5
[M+K]+ 560.89766 201.1
[M+H-H2O]+ 504.93176 204.5
[M+HCOO]- 566.93270 209.7
[M+CH3COO]- 580.94835 221.4
[M+Na-2H]- 542.90917 222.2
[M]+ 521.93395 209.2
[M]- 521.93505 209.2
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.