CID 112020

10190-69-9

Structural Information

Molecular Formula
C31H23N5O5S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N=NC(C(=O)C)C(=O)NC6=CC=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C31H23N5O5S3/c1-17-8-14-24-27(28(17)44(39,40)41)43-31(34-24)20-11-15-23-25(16-20)42-30(33-23)19-9-12-22(13-10-19)35-36-26(18(2)37)29(38)32-21-6-4-3-5-7-21/h3-16,26H,1-2H3,(H,32,38)(H,39,40,41)
InChIKey
WJFOVRZETXKKMI-UHFFFAOYSA-N
Compound name
2-[2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.0861 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.09338 246.3
[M+Na]+ 664.07532 254.1
[M-H]- 640.07882 258.9
[M+NH4]+ 659.11992 250.4
[M+K]+ 680.04926 247.8
[M+H-H2O]+ 624.08336 240.1
[M+HCOO]- 686.08430 255.0
[M+CH3COO]- 700.09995 252.1
[M+Na-2H]- 662.06077 251.8
[M]+ 641.08555 255.4
[M]- 641.08665 255.4
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.