CID 166129

70210-40-1

Structural Information

Molecular Formula
C19H15BrN4O8S2
SMILES
C=C(C(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)S(=O)(=O)O)Br
InChI
InChI=1S/C19H15BrN4O8S2/c1-9(20)19(26)22-11-3-5-14(16(7-11)34(30,31)32)23-24-18-13(21)4-2-10-6-12(33(27,28)29)8-15(25)17(10)18/h2-8,25H,1,21H2,(H,22,26)(H,27,28,29)(H,30,31,32)
InChIKey
TVHLNSDGFQLBQK-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

569.9515 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.95878 194.0
[M+Na]+ 592.94072 200.3
[M-H]- 568.94422 199.8
[M+NH4]+ 587.98532 200.0
[M+K]+ 608.91466 187.5
[M+H-H2O]+ 552.94876 190.0
[M+HCOO]- 614.94970 201.9
[M+CH3COO]- 628.96535 248.3
[M+Na-2H]- 590.92617 202.7
[M]+ 569.95095 213.8
[M]- 569.95205 213.8
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.