CID 117030

71130-67-1

Structural Information

Molecular Formula
C20H12Cl3N5O9S3
SMILES
C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C20H12Cl3N5O9S3/c21-17-18(22)25-20(23)26-19(17)24-9-1-3-10(4-2-9)27-28-11-5-13-14(15(6-11)39(32,33)34)7-12(38(29,30)31)8-16(13)40(35,36)37/h1-8H,(H,24,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
ACQHNCUFSICMOJ-UHFFFAOYSA-N
Compound name
7-[[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.8863 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.89358 227.7
[M+Na]+ 689.87552 233.9
[M-H]- 665.87902 232.8
[M+NH4]+ 684.92012 226.7
[M+K]+ 705.84946 228.7
[M+H-H2O]+ 649.88356 223.0
[M+HCOO]- 711.88450 219.3
[M+CH3COO]- 725.90015 258.9
[M+Na-2H]- 687.86097 239.7
[M]+ 666.88575 236.1
[M]- 666.88685 236.1
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

No patent data available for this compound.