CID 44152346

111211-45-1

Structural Information

Molecular Formula
C17H15Cl2N7O9S3
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)NC3=NC(=NC(=N3)Cl)Cl)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C17H15Cl2N7O9S3/c18-15-22-16(19)24-17(23-15)21-13-7-11(20)12(8-14(13)37(29,30)31)26-25-9-1-3-10(4-2-9)36(27,28)6-5-35-38(32,33)34/h1-4,7-8H,5-6,20H2,(H,29,30,31)(H,32,33,34)(H,21,22,23,24)
InChIKey
GLPZOLGMDAGIRZ-UHFFFAOYSA-N
Compound name
4-amino-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

626.947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.95428 231.4
[M+Na]+ 649.93622 238.5
[M+NH4]+ 644.98082 231.2
[M+K]+ 665.91016 232.5
[M-H]- 625.93972 231.4
[M+Na-2H]- 647.92167 236.0
[M]+ 626.94645 233.5
[M]- 626.94755 233.5
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