CID 67229

Dtxsid0059617

Structural Information

Molecular Formula
C24H16N4O11S3
SMILES
C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H16N4O11S3/c29-28(30)17-10-8-15(22(12-17)41(34,35)36)6-5-14-7-9-16(11-21(14)40(31,32)33)27-25-20-13-23(42(37,38)39)18-3-1-2-4-19(18)24(20)26-27/h1-13H,(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
ZUALTTRSCLAGBQ-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.99774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.00502 227.8
[M+Na]+ 654.98696 238.1
[M+NH4]+ 650.03156 228.3
[M+K]+ 670.96090 235.8
[M-H]- 630.99046 228.0
[M+Na-2H]- 652.97241 232.9
[M]+ 631.99719 230.2
[M]- 631.99829 230.2
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.