CID 68361

Chromotrope 2b

Structural Information

Molecular Formula
C16H11N3O10S2
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)
InChIKey
UFCRMQZBTRPTQR-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

309
Patents

468.9886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.99588 192.6
[M+Na]+ 491.97782 196.4
[M-H]- 467.98132 196.4
[M+NH4]+ 487.02242 197.6
[M+K]+ 507.95176 188.0
[M+H-H2O]+ 451.98586 188.4
[M+HCOO]- 513.98680 203.2
[M+CH3COO]- 528.00245 221.8
[M+Na-2H]- 489.96327 205.1
[M]+ 468.98805 194.6
[M]- 468.98915 194.6
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