CID 119726

27831-63-6

Structural Information

Molecular Formula
C18H12N6O9S
SMILES
C1=CC(=CC=C1NN=C2C=C(C(=O)C(=NNC3=CC=C(C=C3)[N+](=O)[O-])C2=O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H12N6O9S/c25-17-14(21-19-10-1-5-12(6-2-10)23(27)28)9-15(34(31,32)33)18(26)16(17)22-20-11-3-7-13(8-4-11)24(29)30/h1-9,19-20H,(H,31,32,33)
InChIKey
JEWCIFUYLRPUTD-UHFFFAOYSA-N
Compound name
3,5-bis[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohexene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.03864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.04592 204.2
[M+Na]+ 511.02786 210.3
[M+NH4]+ 506.07246 213.3
[M+K]+ 527.00180 219.3
[M-H]- 487.03136 202.7
[M+Na-2H]- 509.01331 201.5
[M]+ 488.03809 207.1
[M]- 488.03919 207.1
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.