CID 44150901

Einecs 227-446-0

Structural Information

Molecular Formula
C22H16N4O8S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N/N=C/3\C=CC(=O)/C(=N\NC4=CC=C(C=C4)S(=O)(=O)O)/C3=O
InChI
InChI=1S/C22H16N4O8S2/c27-19-11-9-18(22(28)21(19)26-23-13-5-7-14(8-6-13)35(29,30)31)25-24-17-10-12-20(36(32,33)34)16-4-2-1-3-15(16)17/h1-12,23-24H,(H,29,30,31)(H,32,33,34)/b25-18+,26-21+
InChIKey
FHQZVVZWUBLQRI-ZRAIEPSNSA-N
Compound name
4-[(2E)-2-[(5E)-4,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

528.04095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.04823 216.0
[M+Na]+ 551.03017 222.2
[M-H]- 527.03367 225.1
[M+NH4]+ 546.07477 220.4
[M+K]+ 567.00411 216.5
[M+H-H2O]+ 511.03821 205.8
[M+HCOO]- 573.03915 230.7
[M+CH3COO]- 587.05480 247.8
[M+Na-2H]- 549.01562 226.7
[M]+ 528.04040 220.2
[M]- 528.04150 220.2
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.