CID 6444351

2,2'-stilbenedisulfonic acid, 4-(7-sulfo-2h-naphtho(1,2-d)triazol-2-yl)-4'-(1,2,4-triazol-1-yl)-, trisodium salt

Structural Information

Molecular Formula
C26H18N6O9S3
SMILES
C1=CC(=C(C=C1N2C=NC=N2)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N4N=C5C=CC6=C(C5=N4)C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H18N6O9S3/c33-42(34,35)21-8-9-22-18(11-21)5-10-23-26(22)30-32(29-23)20-7-4-17(25(13-20)44(39,40)41)2-1-16-3-6-19(31-15-27-14-28-31)12-24(16)43(36,37)38/h1-15H,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b2-1+
InChIKey
OXRWBSBXVOSNBO-OWOJBTEDSA-N
Compound name
2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.0297 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.03698 245.9
[M+Na]+ 677.01892 256.3
[M-H]- 653.02242 251.5
[M+NH4]+ 672.06352 243.0
[M+K]+ 692.99286 249.3
[M+H-H2O]+ 637.02696 242.6
[M+HCOO]- 699.02790 245.1
[M+CH3COO]- 713.04355 249.7
[M+Na-2H]- 675.00437 254.0
[M]+ 654.02915 253.9
[M]- 654.03025 253.9
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.