CID 135730736

72139-18-5

Structural Information

Molecular Formula
C20H11Cl4N5O7S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C20H11Cl4N5O7S2/c21-9-1-4-12(13(7-9)37(31,32)33)28-29-16-14(38(34,35)36)6-8-5-10(2-3-11(8)17(16)30)25-19-15(22)18(23)26-20(24)27-19/h1-7,30H,(H,25,26,27)(H,31,32,33)(H,34,35,36)
InChIKey
LGXNPTCNLFHUCN-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-sulfophenyl)diazenyl]-4-hydroxy-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

636.8854 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.89268 242.0
[M+Na]+ 659.87462 254.7
[M+NH4]+ 654.91922 245.0
[M+K]+ 675.84856 245.1
[M-H]- 635.87812 244.3
[M+Na-2H]- 657.86007 246.8
[M]+ 636.88485 246.1
[M]- 636.88595 246.1
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

patents stripe