CID 136144486

126851-40-9

Structural Information

Molecular Formula
C22H14N6O10S
SMILES
C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)N=NC3=CC(=C(C=C3O)O)N=NC4=C(C(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C22H14N6O10S/c29-20-10-21(30)17(25-26-18-7-12(27(32)33)8-19(22(18)31)28(34)35)9-16(20)24-23-15-3-1-2-11-6-13(39(36,37)38)4-5-14(11)15/h1-10,29-31H,(H,36,37,38)
InChIKey
HXIKJUMIHNTRRM-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

554.0492 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.05648 212.4
[M+Na]+ 577.03842 212.4
[M-H]- 553.04192 221.6
[M+NH4]+ 572.08302 212.8
[M+K]+ 593.01236 202.2
[M+H-H2O]+ 537.04646 208.2
[M+HCOO]- 599.04740 232.2
[M+CH3COO]- 613.06305 243.9
[M+Na-2H]- 575.02387 258.7
[M]+ 554.04865 211.7
[M]- 554.04975 211.7
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

patents stripe