CID 93646

76213-76-8

Structural Information

Molecular Formula
C20H14Cl2N8O10S3
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)NC(=O)N)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14Cl2N8O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,24,26,27,28)
InChIKey
JGHYLRKFEBSKQG-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

691.9372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.94448 193.8
[M+Na]+ 714.92642 201.1
[M+NH4]+ 709.97102 198.4
[M+K]+ 730.90036 200.1
[M-H]- 690.92992 192.2
[M+Na-2H]- 712.91187 218.0
[M]+ 691.93665 196.1
[M]- 691.93775 196.1
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