CID 22869857

(3s)-(+)-(5-chloro-2-methoxyphenyl)-1,3-dihydro-3-fluoro-6-(trifluoromethyl)-2h-indol-2-one

Structural Information

Molecular Formula
C16H10ClF4NO2
SMILES
COC1=C(C=C(C=C1)Cl)N2C3=C(C=CC(=C3)C(F)(F)F)[C@@H](C2=O)F
InChI
InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-12(13)22-11-6-8(16(19,20)21)2-4-10(11)14(18)15(22)23/h2-7,14H,1H3/t14-/m0/s1
InChIKey
HWSLMIXAPNOWGU-AWEZNQCLSA-N
Compound name
(3S)-1-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

140
Patents

359.03363 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.04091 176.2
[M+Na]+ 382.02285 189.3
[M-H]- 358.02635 178.5
[M+NH4]+ 377.06745 192.1
[M+K]+ 397.99679 182.0
[M+H-H2O]+ 342.03089 166.3
[M+HCOO]- 404.03183 187.7
[M+CH3COO]- 418.04748 213.0
[M+Na-2H]- 380.00830 176.3
[M]+ 359.03308 176.4
[M]- 359.03418 176.4
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