CID 135571114

73826-58-1

Structural Information

Molecular Formula
C19H11Cl2N7O10S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O)O
InChI
InChI=1S/C19H11Cl2N7O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H,22,23,24,25)
InChIKey
KEYSGGLUHZVQBX-UHFFFAOYSA-N
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.9386 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.94588 219.3
[M+Na]+ 653.92782 222.9
[M-H]- 629.93132 223.5
[M+NH4]+ 648.97242 215.7
[M+K]+ 669.90176 214.7
[M+H-H2O]+ 613.93586 216.0
[M+HCOO]- 675.93680 218.9
[M+CH3COO]- 689.95245 251.0
[M+Na-2H]- 651.91327 221.4
[M]+ 630.93805 234.8
[M]- 630.93915 234.8
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.