CID 174355

84045-65-8

Structural Information

Molecular Formula
C31H24ClN7O10S3
SMILES
CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=CC=CC=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C31H24ClN7O10S3/c1-2-39(19-9-4-3-5-10-19)31-35-29(32)34-30(36-31)33-23-16-20(50(41,42)43)14-18-15-24(51(44,45)46)26(27(40)25(18)23)38-37-22-13-12-17-8-6-7-11-21(17)28(22)52(47,48)49/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36)
InChIKey
MAHODVOXZFERKN-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

785.0435 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.05078 241.3
[M+Na]+ 808.03272 255.5
[M-H]- 784.03622 241.6
[M+NH4]+ 803.07732 247.2
[M+K]+ 824.00666 238.6
[M+H-H2O]+ 768.04076 226.2
[M+HCOO]- 830.04170 248.6
[M+CH3COO]- 844.05735 252.0
[M+Na-2H]- 806.01817 258.4
[M]+ 785.04295 281.9
[M]- 785.04405 281.9
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