CID 57376330

25807-51-6

Structural Information

Molecular Formula
C18H14N4O11S3
SMILES
C1=CC(=CC=C1NN=C2C=C(C(=O)C(=NNC3=CC=C(C=C3)S(=O)(=O)O)C2=O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H14N4O11S3/c23-17-14(21-19-10-1-5-12(6-2-10)34(25,26)27)9-15(36(31,32)33)18(24)16(17)22-20-11-3-7-13(8-4-11)35(28,29)30/h1-9,19-20H,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
FQEVMBWHWKTDFC-UHFFFAOYSA-N
Compound name
4,6-dioxo-3,5-bis[(4-sulfophenyl)hydrazinylidene]cyclohexene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.9821 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.98938 221.3
[M+Na]+ 580.97132 224.5
[M-H]- 556.97482 226.1
[M+NH4]+ 576.01592 221.6
[M+K]+ 596.94526 217.6
[M+H-H2O]+ 540.97936 211.0
[M+HCOO]- 602.98030 229.1
[M+CH3COO]- 616.99595 246.5
[M+Na-2H]- 578.95677 233.3
[M]+ 557.98155 223.5
[M]- 557.98265 223.5
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.