CID 9554059

Einecs 300-388-4

Structural Information

Molecular Formula
C18H13N5O8S
SMILES
C1=CC(=CC=C1N/N=C\2/C(=O)C=C/C(=N\NC3=C(C=CC(=C3)S(=O)(=O)O)O)/C2=O)[N+](=O)[O-]
InChI
InChI=1S/C18H13N5O8S/c24-15-7-5-12(32(29,30)31)9-14(15)21-20-13-6-8-16(25)17(18(13)26)22-19-10-1-3-11(4-2-10)23(27)28/h1-9,19,21,24H,(H,29,30,31)/b20-13+,22-17-
InChIKey
HIMVSGRVYOIKFT-AXHHTNJHSA-N
Compound name
4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)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

459.0485 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05578 195.7
[M+Na]+ 482.03772 200.3
[M-H]- 458.04122 205.6
[M+NH4]+ 477.08232 201.0
[M+K]+ 498.01166 191.8
[M+H-H2O]+ 442.04576 188.9
[M+HCOO]- 504.04670 218.9
[M+CH3COO]- 518.06235 230.4
[M+Na-2H]- 480.02317 205.3
[M]+ 459.04795 195.8
[M]- 459.04905 195.8
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.