CID 165361129

Dtxsid001341299

Structural Information

Molecular Formula
C18H12N6O13S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)NN=C2C(=O)C=CC(=NNC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)C2=O
InChI
InChI=1S/C18H12N6O13S2/c25-13-4-3-11(20-21-12-5-9(24(30)31)7-15(17(12)26)39(35,36)37)18(27)16(13)22-19-10-2-1-8(23(28)29)6-14(10)38(32,33)34/h1-7,19,21,26H,(H,32,33,34)(H,35,36,37)
InChIKey
LVSBNFCHBORAQD-UHFFFAOYSA-N
Compound name
2-hydroxy-5-nitro-3-[2-[5-[(4-nitro-2-sulfophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.99036 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.99764 211.9
[M+Na]+ 606.97958 211.9
[M+NH4]+ 602.02418 221.6
[M+K]+ 622.95352 210.0
[M-H]- 582.98308 204.1
[M+Na-2H]- 604.96503 233.9
[M]+ 583.98981 215.8
[M]- 583.99091 215.8
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.