CID 105608

67786-15-6

Structural Information

Molecular Formula
C19H16N6O8S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)NN=C2C=CC(=O)C(=NNC3=CC(=C(C=C3)[N+](=O)[O-])N)C2=O
InChI
InChI=1S/C19H16N6O8S/c1-33-17-7-3-11(34(30,31)32)9-14(17)23-22-13-4-6-16(26)18(19(13)27)24-21-10-2-5-15(25(28)29)12(20)8-10/h2-9,21,23H,20H2,1H3,(H,30,31,32)
InChIKey
QAYNMEBCWUYCIH-UHFFFAOYSA-N
Compound name
3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.07504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.08232 202.8
[M+Na]+ 511.06426 212.1
[M+NH4]+ 506.10886 204.8
[M+K]+ 527.03820 209.9
[M-H]- 487.06776 208.6
[M+Na-2H]- 509.04971 209.7
[M]+ 488.07449 205.4
[M]- 488.07559 205.4
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.