CID 160798

Dtxsid90884199

Structural Information

Molecular Formula
C26H19N5O5S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=C4C=CC(=O)C(=NNC5=CC=CC=C5)C4=O)S(=O)(=O)O
InChI
InChI=1S/C26H19N5O5S2/c1-15-7-12-20-24(25(15)38(34,35)36)37-26(27-20)16-8-10-18(11-9-16)28-30-19-13-14-21(32)22(23(19)33)31-29-17-5-3-2-4-6-17/h2-14,28-29H,1H3,(H,34,35,36)
InChIKey
LYSCMBXINIXGRB-UHFFFAOYSA-N
Compound name
2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.08276 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.090036 227.3
[M+Na]+ 568.071978 236.8
[M-H]- 544.075484 241.2
[M+NH4]+ 563.116583 233.4
[M+K]+ 584.045918 228.8
[M+H-H2O]+ 528.080020 217.3
[M+HCOO]- 590.080961 245.6
[M+CH3COO]- 604.096611 235.4
[M+Na-2H]- 566.057426 233.9
[M]+ 545.08221142 233.5
[M]- 545.08330858 233.5
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.