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 220.7
[M-H]- 582.98308 217.0
[M+NH4]+ 602.02418 219.4
[M+K]+ 622.95352 213.9
[M+H-H2O]+ 566.98762 201.7
[M+HCOO]- 628.98856 221.4
[M+CH3COO]- 643.00421 239.8
[M+Na-2H]- 604.96503 254.1
[M]+ 583.98981 264.2
[M]- 583.99091 264.2
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.