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
2
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]+ 682.987676 224.7
[M+Na]+ 704.969618 239.5
[M-H]- 680.973124 224.8
[M+NH4]+ 700.014223 230.3
[M+K]+ 720.943558 224.6
[M+H-H2O]+ 664.977660 212.1
[M+HCOO]- 726.978601 232.1
[M+CH3COO]- 740.994251 255.0
[M+Na-2H]- 702.955066 230.6
[M]+ 681.97985142 254.9
[M]- 681.98094858 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.