CID 6437166

67875-19-8

Structural Information

Molecular Formula
C24H18N4O12S4
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N4O12S4/c25-15-5-3-13(21(9-15)42(32,33)34)1-2-14-4-6-16(10-22(14)43(35,36)37)28-26-20-8-7-18-19(24(20)27-28)11-17(41(29,30)31)12-23(18)44(38,39)40/h1-12H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/b2-1+
InChIKey
VEYWJFOOQSECSN-OWOJBTEDSA-N
Compound name
2-[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.9804 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.98768 224.7
[M+Na]+ 704.96962 239.5
[M-H]- 680.97312 224.8
[M+NH4]+ 700.01422 230.3
[M+K]+ 720.94356 224.6
[M+H-H2O]+ 664.97766 212.1
[M+HCOO]- 726.97860 232.1
[M+CH3COO]- 740.99425 255.0
[M+Na-2H]- 702.95507 230.6
[M]+ 681.97985 254.9
[M]- 681.98095 254.9
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.