CID 112630

63216-86-4

Structural Information

Molecular Formula
C24H18N4O9S3
SMILES
C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N4O9S3/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,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
XQKZTBOOQODQOQ-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

602.0236 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.03088 230.7
[M+Na]+ 625.01282 240.7
[M+NH4]+ 620.05742 231.9
[M+K]+ 640.98676 235.3
[M-H]- 601.01632 230.7
[M+Na-2H]- 622.99827 235.4
[M]+ 602.02305 233.2
[M]- 602.02415 233.2
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

patents stripe