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 227.3
[M+Na]+ 568.07198 236.8
[M-H]- 544.07548 241.2
[M+NH4]+ 563.11658 233.4
[M+K]+ 584.04592 228.8
[M+H-H2O]+ 528.08002 217.3
[M+HCOO]- 590.08096 245.6
[M+CH3COO]- 604.09661 235.4
[M+Na-2H]- 566.05743 233.9
[M]+ 545.08221 233.5
[M]- 545.08331 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.