CID 124968

128651-50-3

Structural Information

Molecular Formula
C15H10F3NO5S
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=O)N(C3=O)CCOS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C15H10F3NO5S/c16-15(17,18)25(22,23)24-6-5-19-13(20)11-7-9-3-1-2-4-10(9)8-12(11)14(19)21/h1-4,7-8H,5-6H2
InChIKey
VKCKBLUPFMXLRO-UHFFFAOYSA-N
Compound name
2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

373.02316 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03044 179.7
[M+Na]+ 396.01238 190.8
[M-H]- 372.01588 180.5
[M+NH4]+ 391.05698 195.1
[M+K]+ 411.98632 186.2
[M+H-H2O]+ 356.02042 171.9
[M+HCOO]- 418.02136 190.2
[M+CH3COO]- 432.03701 211.3
[M+Na-2H]- 393.99783 183.4
[M]+ 373.02261 183.3
[M]- 373.02371 183.3
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