CID 86709174

Gsk-2881078

Structural Information

Molecular Formula
C14H13F3N2O2S
SMILES
C[C@H](CS(=O)(=O)C)N1C=CC2=C1C=CC(=C2C(F)(F)F)C#N
InChI
InChI=1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1
InChIKey
SKDVMPZQJMZEAC-SECBINFHSA-N
Compound name
1-[(2R)-1-methylsulfonylpropan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

46
Patents

330.06497 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07225 171.4
[M+Na]+ 353.05419 180.0
[M+NH4]+ 348.09879 172.7
[M+K]+ 369.02813 172.1
[M-H]- 329.05769 159.9
[M+Na-2H]- 351.03964 170.9
[M]+ 330.06442 168.8
[M]- 330.06552 168.8
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