CID 5102534

85342-62-7

Structural Information

Molecular Formula
C13H6F3NO5S
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKey
LWHOMMCIJIJIGV-UHFFFAOYSA-N
Compound name
(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3615
Patents

344.99188 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.99916 170.6
[M+Na]+ 367.98110 181.4
[M-H]- 343.98460 170.4
[M+NH4]+ 363.02570 185.2
[M+K]+ 383.95504 177.2
[M+H-H2O]+ 327.98914 161.7
[M+HCOO]- 389.99008 179.4
[M+CH3COO]- 404.00573 207.3
[M+Na-2H]- 365.96655 177.2
[M]+ 344.99133 173.0
[M]- 344.99243 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe