CID 110160

Einecs 270-012-0

Structural Information

Molecular Formula
C23H19N3O10S3
SMILES
CN(C1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)O)O)S(=O)(=O)C=C
InChI
InChI=1S/C23H19N3O10S3/c1-3-37(29,30)26(2)14-8-7-13-11-20(39(34,35)36)21(23(28)17(13)12-14)25-24-18-10-9-15-16(22(18)27)5-4-6-19(15)38(31,32)33/h3-12,27-28H,1H2,2H3,(H,31,32,33)(H,34,35,36)
InChIKey
DPHGJYPOFDYQIW-UHFFFAOYSA-N
Compound name
6-[ethenylsulfonyl(methyl)amino]-4-hydroxy-3-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.02325 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.03053 227.7
[M+Na]+ 616.01247 231.6
[M-H]- 592.01597 231.0
[M+NH4]+ 611.05707 229.5
[M+K]+ 631.98641 226.9
[M+H-H2O]+ 576.02051 219.3
[M+HCOO]- 638.02145 231.4
[M+CH3COO]- 652.03710 255.6
[M+Na-2H]- 613.99792 242.0
[M]+ 593.02270 234.9
[M]- 593.02380 234.9
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.