CID 160798

C.i. direct orange 32, monosodium salt

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
1
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]+ 546.09004 222.9
[M+Na]+ 568.07198 236.4
[M+NH4]+ 563.11658 227.8
[M+K]+ 584.04592 227.2
[M-H]- 544.07548 231.2
[M+Na-2H]- 566.05743 233.9
[M]+ 545.08221 228.0
[M]- 545.08331 228.0
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.