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 200.5
[M+Na]+ 511.02786 202.1
[M-H]- 487.03136 210.6
[M+NH4]+ 506.07246 203.4
[M+K]+ 527.00180 190.2
[M+H-H2O]+ 471.03590 196.8
[M+HCOO]- 533.03684 224.1
[M+CH3COO]- 547.05249 230.0
[M+Na-2H]- 509.01331 212.9
[M]+ 488.03809 197.9
[M]- 488.03919 197.9
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.