CID 135666396

Einecs 227-448-1

Structural Information

Molecular Formula
C26H17Cl2N5O7S2
SMILES
C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)Cl)Cl)N)O
InChI
InChI=1S/C26H17Cl2N5O7S2/c27-15-8-9-17(28)19(12-15)31-32-24-20(41(35,36)37)10-14-11-21(42(38,39)40)25(26(34)22(14)23(24)29)33-30-18-7-3-5-13-4-1-2-6-16(13)18/h1-12,34H,29H2,(H,35,36,37)(H,38,39,40)
InChIKey
YIPUWYMCBRPJJP-UHFFFAOYSA-N
Compound name
4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

644.9946 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.00188 238.6
[M+Na]+ 667.98382 247.2
[M-H]- 643.98732 249.7
[M+NH4]+ 663.02842 242.2
[M+K]+ 683.95776 242.6
[M+H-H2O]+ 627.99186 230.7
[M+HCOO]- 689.99280 245.6
[M+CH3COO]- 704.00845 271.8
[M+Na-2H]- 665.96927 250.0
[M]+ 644.99405 250.3
[M]- 644.99515 250.3
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.