CID 6857848

K870fj9vyz

Structural Information

Molecular Formula
C20H18N4O5S
SMILES
CC1=CC(=C(C=C1)N/N=C\2/C(=O)C=C/C(=N\NC3=CC=C(C=C3)S(=O)(=O)O)/C2=O)C
InChI
InChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,21-22H,1-2H3,(H,27,28,29)/b23-17+,24-19-
InChIKey
GQMZKIPSOYKZFR-UIEWRFJRSA-N
Compound name
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4070
Patents

426.0998 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10708 198.0
[M+Na]+ 449.08902 209.7
[M+NH4]+ 444.13362 202.3
[M+K]+ 465.06296 202.0
[M-H]- 425.09252 203.9
[M+Na-2H]- 447.07447 206.8
[M]+ 426.09925 201.4
[M]- 426.10035 201.4
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.