CID 135730749

113184-24-0

Structural Information

Molecular Formula
C21H16Cl2N6O13S4
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=CC(=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C21H16Cl2N6O13S4/c22-19-25-20(23)27-21(26-19)24-13-5-6-14(44(33,34)35)12-9-15(45(36,37)38)17(18(30)16(12)13)29-28-10-1-3-11(4-2-10)43(31,32)8-7-42-46(39,40)41/h1-6,9,30H,7-8H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,24,25,26,27)
InChIKey
LGPLWRRKHVPVQV-UHFFFAOYSA-N
Compound name
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

757.9035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.91078 203.4
[M+Na]+ 780.89272 210.9
[M+NH4]+ 775.93732 207.6
[M+K]+ 796.86666 210.9
[M-H]- 756.89622 201.8
[M+Na-2H]- 778.87817 228.1
[M]+ 757.90295 205.4
[M]- 757.90405 205.4
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