CID 6447349

4-chloro-4'-(5-sulfo-2h-naphtho(1,2-d)triazol-2-yl)-2,2'-stilbenedisulfonic acid

Structural Information

Molecular Formula
C24H16ClN3O9S3
SMILES
C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H16ClN3O9S3/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b6-5+
InChIKey
DFJBGVAHGWBFDN-AATRIKPKSA-N
Compound name
2-[4-[(E)-2-(4-chloro-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.9737 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.98098 237.6
[M+Na]+ 643.96292 249.8
[M+NH4]+ 639.00752 239.6
[M+K]+ 659.93686 242.5
[M-H]- 619.96642 237.6
[M+Na-2H]- 641.94837 242.4
[M]+ 620.97315 240.8
[M]- 620.97425 240.8
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.