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
2
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]+ 816.999276 234.0
[M+Na]+ 838.981218 249.4
[M-H]- 814.984724 237.9
[M+NH4]+ 834.025823 241.9
[M+K]+ 854.955158 234.9
[M+H-H2O]+ 798.989260 222.6
[M+HCOO]- 860.990201 243.5
[M+CH3COO]- 875.005851 273.1
[M+Na-2H]- 836.966666 252.6
[M]+ 815.99145142 282.4
[M]- 815.99254858 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.