CID 60539

Ritolukast

Structural Information

Molecular Formula
C17H13F3N2O3S
SMILES
C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C17H13F3N2O3S/c18-17(19,20)26(23,24)22-13-5-3-6-15(10-13)25-11-14-9-8-12-4-1-2-7-16(12)21-14/h1-10,22H,11H2
InChIKey
GOHUJGMYCZDYDF-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-N-[3-(quinolin-2-ylmethoxy)phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

701
Patents

382.0599 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.067176 182.9
[M+Na]+ 405.049118 191.7
[M-H]- 381.052624 185.1
[M+NH4]+ 400.093723 194.1
[M+K]+ 421.023058 185.5
[M+H-H2O]+ 365.057160 171.7
[M+HCOO]- 427.058101 195.2
[M+CH3COO]- 441.073751 215.2
[M+Na-2H]- 403.034566 189.5
[M]+ 382.05935142 183.0
[M]- 382.06044858 183.0
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