CID 136160701

74196-13-7

Structural Information

Molecular Formula
C20H11Cl3N6O10S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)NC3=C(C(=NC(=N3)Cl)Cl)Cl)O)N=NC4=C(C(=CC(=C4)[N+](=O)[O-])S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H11Cl3N6O10S2/c21-14-18(22)25-20(23)26-19(14)24-11-3-7-1-2-9(40(34,35)36)6-10(7)15(17(11)31)28-27-12-4-8(29(32)33)5-13(16(12)30)41(37,38)39/h1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39)
InChIKey
BBRXNYUSKFCSMG-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.90436 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.91164 223.7
[M+Na]+ 686.89358 226.9
[M-H]- 662.89708 228.1
[M+NH4]+ 681.93818 220.8
[M+K]+ 702.86752 220.1
[M+H-H2O]+ 646.90162 221.9
[M+HCOO]- 708.90256 219.5
[M+CH3COO]- 722.91821 255.4
[M+Na-2H]- 684.87903 219.4
[M]+ 663.90381 230.2
[M]- 663.90491 230.2
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.