CID 44150868

Einecs 229-130-8

Structural Information

Molecular Formula
C24H19N5O8S2
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)N/N=C/3\C=CC(=O)/C(=N\NC4=CC=C(C=C4)S(=O)(=O)O)/C3=O)S(=O)(=O)O
InChI
InChI=1S/C24H19N5O8S2/c30-21-13-12-20(24(31)23(21)29-26-16-6-9-18(10-7-16)38(32,33)34)28-27-17-8-11-19(22(14-17)39(35,36)37)25-15-4-2-1-3-5-15/h1-14,25-27H,(H,32,33,34)(H,35,36,37)/b28-20+,29-23+
InChIKey
RDEVWVYXCABAJK-NHYOMVJSSA-N
Compound name
2-anilino-5-[(2E)-2-[(5E)-4,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

569.0675 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.074776 226.3
[M+Na]+ 592.056718 230.7
[M-H]- 568.060224 237.2
[M+NH4]+ 587.101323 227.3
[M+K]+ 608.030658 224.5
[M+H-H2O]+ 552.064760 214.4
[M+HCOO]- 614.065701 242.6
[M+CH3COO]- 628.081351 257.2
[M+Na-2H]- 590.042166 236.0
[M]+ 569.06695142 228.5
[M]- 569.06804858 228.5
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.