CID 6441336

Einecs 275-636-7

Structural Information

Molecular Formula
C30H20N6O14S4
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)N4N=C5C=CC6=C(C5=N4)C=C(C=C6S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H20N6O14S4/c37-36(38)22-8-4-18(28(14-22)53(45,46)47)2-1-17-3-5-20(13-27(17)52(42,43)44)32-31-19-6-9-21(10-7-19)35-33-26-12-11-24-25(30(26)34-35)15-23(51(39,40)41)16-29(24)54(48,49)50/h1-16H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b2-1+,32-31?
InChIKey
RZTPHWDBKZJKLA-WMVRFGQPSA-N
Compound name
2-[4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.992 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.99928 234.0
[M+Na]+ 838.98122 249.4
[M-H]- 814.98472 237.9
[M+NH4]+ 834.02582 241.9
[M+K]+ 854.95516 234.9
[M+H-H2O]+ 798.98926 222.6
[M+HCOO]- 860.99020 243.5
[M+CH3COO]- 875.00585 273.1
[M+Na-2H]- 836.96667 252.6
[M]+ 815.99145 282.4
[M]- 815.99255 282.4
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.