CID 6454655

6359-80-4

Structural Information

Molecular Formula
C31H22N6O4S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N=NC6C(=NN(C6=O)C7=CC=CC=C7)C)S(=O)(=O)O
InChI
InChI=1S/C31H22N6O4S3/c1-17-8-14-24-27(28(17)44(39,40)41)43-30(33-24)20-11-15-23-25(16-20)42-29(32-23)19-9-12-21(13-10-19)34-35-26-18(2)36-37(31(26)38)22-6-4-3-5-7-22/h3-16,26H,1-2H3,(H,39,40,41)
InChIKey
WYYPBRCXTIYKHO-UHFFFAOYSA-N
Compound name
6-methyl-2-[2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.0865 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.093776 247.8
[M+Na]+ 661.075718 261.6
[M-H]- 637.079224 263.7
[M+NH4]+ 656.120323 253.2
[M+K]+ 677.049658 253.7
[M+H-H2O]+ 621.083760 243.4
[M+HCOO]- 683.084701 257.8
[M+CH3COO]- 697.100351 255.5
[M+Na-2H]- 659.061166 248.6
[M]+ 638.08595142 258.4
[M]- 638.08704858 258.4
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.