CID 3014452

Einecs 228-804-9

Structural Information

Molecular Formula
C19H15Cl2N3O7S
SMILES
CCOC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=CC(=C2N=NC3=C(C(=CC(=C3)Cl)Cl)O)O
InChI
InChI=1S/C19H15Cl2N3O7S/c1-2-31-19(27)22-13-8-11(32(28,29)30)5-9-3-4-15(25)17(16(9)13)24-23-14-7-10(20)6-12(21)18(14)26/h3-8,25-26H,2H2,1H3,(H,22,27)(H,28,29,30)
InChIKey
PKDLJWNYRUZSFL-UHFFFAOYSA-N
Compound name
5-[(3,5-dichloro-2-hydroxyphenyl)diazenyl]-4-(ethoxycarbonylamino)-6-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.00076 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.00804 204.5
[M+Na]+ 521.98998 213.2
[M-H]- 497.99348 211.4
[M+NH4]+ 517.03458 213.2
[M+K]+ 537.96392 208.7
[M+H-H2O]+ 481.99802 198.8
[M+HCOO]- 543.99896 213.2
[M+CH3COO]- 558.01461 239.7
[M+Na-2H]- 519.97543 208.3
[M]+ 499.00021 214.8
[M]- 499.00131 214.8
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.