CID 73170005

94933-05-8

Structural Information

Molecular Formula
C23H16N4O7S
SMILES
C1=CC=C(C(=C1)C(=O)O)NN=C2C=CC(=O)C(=NNC3=CC=CC4=C3C=CC=C4S(=O)(=O)O)C2=O
InChI
InChI=1S/C23H16N4O7S/c28-19-12-11-18(26-24-17-8-2-1-5-15(17)23(30)31)22(29)21(19)27-25-16-9-3-7-14-13(16)6-4-10-20(14)35(32,33)34/h1-12,24-25H,(H,30,31)(H,32,33,34)
InChIKey
BPAQVWCYACJIDT-UHFFFAOYSA-N
Compound name
2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

492.07397 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08125 208.6
[M+Na]+ 515.06319 215.1
[M-H]- 491.06669 219.2
[M+NH4]+ 510.10779 214.7
[M+K]+ 531.03713 210.6
[M+H-H2O]+ 475.07123 197.9
[M+HCOO]- 537.07217 228.8
[M+CH3COO]- 551.08782 245.9
[M+Na-2H]- 513.04864 215.8
[M]+ 492.07342 212.1
[M]- 492.07452 212.1
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.