CID 5133467

93942-76-8

Structural Information

Molecular Formula
C20H16N2O5S
SMILES
CC1=CC(=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O)C
InChI
InChI=1S/C20H16N2O5S/c1-10-6-7-15(11(2)8-10)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)28(25,26)27/h3-9H,21H2,1-2H3,(H,25,26,27)
InChIKey
OHHICTDOJKIUKI-UHFFFAOYSA-N
Compound name
6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.078 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.085276 192.2
[M+Na]+ 419.067218 202.3
[M-H]- 395.070724 197.5
[M+NH4]+ 414.111823 203.8
[M+K]+ 435.041158 196.7
[M+H-H2O]+ 379.075260 184.3
[M+HCOO]- 441.076201 203.1
[M+CH3COO]- 455.091851 224.5
[M+Na-2H]- 417.052666 195.2
[M]+ 396.07745142 196.3
[M]- 396.07854858 196.3
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