CID 136075965

71720-90-6

Structural Information

Molecular Formula
C20H12Cl3N5O10S3
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC(=C3)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C20H12Cl3N5O10S3/c21-16-18(22)25-20(23)26-19(16)24-9-2-4-13(40(33,34)35)11(6-9)27-28-17-12(29)3-1-8-5-10(39(30,31)32)7-14(15(8)17)41(36,37)38/h1-7,29H,(H,24,25,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
NJLHNENRPNPCHL-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[2-sulfo-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.88116 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.88844 226.7
[M+Na]+ 705.87038 232.1
[M-H]- 681.87388 230.8
[M+NH4]+ 700.91498 224.5
[M+K]+ 721.84432 227.6
[M+H-H2O]+ 665.87842 222.6
[M+HCOO]- 727.87936 217.3
[M+CH3COO]- 741.89501 261.0
[M+Na-2H]- 703.85583 239.1
[M]+ 682.88061 235.2
[M]- 682.88171 235.2
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.