CID 5743808

84099-99-0

Structural Information

Molecular Formula
C18H13N7O9S
SMILES
C1=CC(=C(C=C1N/N=C/2\C(=O)C=C/C(=N/NC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)/C2=O)N)[N+](=O)[O-]
InChI
InChI=1S/C18H13N7O9S/c19-11-7-9(1-5-14(11)25(30)31)20-23-17-15(26)6-4-13(18(17)27)22-21-12-3-2-10(24(28)29)8-16(12)35(32,33)34/h1-8,20-21H,19H2,(H,32,33,34)/b22-13-,23-17+
InChIKey
CGJOOJUTVZREOV-NKLWKMRFSA-N
Compound name
2-[(2Z)-2-[(5E)-5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.04956 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.05684 201.7
[M+Na]+ 526.03878 202.9
[M-H]- 502.04228 211.3
[M+NH4]+ 521.08338 203.6
[M+K]+ 542.01272 191.1
[M+H-H2O]+ 486.04682 197.7
[M+HCOO]- 548.04776 225.3
[M+CH3COO]- 562.06341 235.8
[M+Na-2H]- 524.02423 213.8
[M]+ 503.04901 197.8
[M]- 503.05011 197.8
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.