CID 166408

73263-39-5

Structural Information

Molecular Formula
C14H12N2O5S
SMILES
CNC1=C(C=C2C3=C1C=CC=C3C(=O)N(C2=O)C)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O5S/c1-15-12-7-4-3-5-8-11(7)9(6-10(12)22(19,20)21)14(18)16(2)13(8)17/h3-6,15H,1-2H3,(H,19,20,21)
InChIKey
VYOCMAQYLOBQAS-UHFFFAOYSA-N
Compound name
2-methyl-6-(methylamino)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

320.0467 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05398 168.9
[M+Na]+ 343.03592 180.7
[M+NH4]+ 338.08052 175.0
[M+K]+ 359.00986 174.3
[M-H]- 319.03942 168.8
[M+Na-2H]- 341.02137 171.2
[M]+ 320.04615 170.8
[M]- 320.04725 170.8
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.