CID 90222

Spadns

Structural Information

Molecular Formula
C16H12N2O11S3
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
QUIGZRGHRCBCRU-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

216
Patents

503.96033 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.96761 204.9
[M+Na]+ 526.94955 210.9
[M+NH4]+ 521.99415 205.8
[M+K]+ 542.92349 206.6
[M-H]- 502.95305 202.6
[M+Na-2H]- 524.93500 207.7
[M]+ 503.95978 205.9
[M]- 503.96088 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

literature stripe

Patent stripe

patents stripe