CID 135283246

2092997-91-4

Structural Information

Molecular Formula
C17H15F3N2O3S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)CNC2=C(C=CC=N2)C#CCO)C(F)(F)F
InChI
InChI=1S/C17H15F3N2O3S/c1-26(24,25)14-7-6-13(15(10-14)17(18,19)20)11-22-16-12(5-3-9-23)4-2-8-21-16/h2,4,6-8,10,23H,9,11H2,1H3,(H,21,22)
InChIKey
KKSUBNRZGIEHBU-UHFFFAOYSA-N
Compound name
3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

384.07556 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08284 191.6
[M+Na]+ 407.06478 201.2
[M-H]- 383.06828 190.0
[M+NH4]+ 402.10938 199.9
[M+K]+ 423.03872 194.4
[M+H-H2O]+ 367.07282 175.3
[M+HCOO]- 429.07376 197.5
[M+CH3COO]- 443.08941 218.0
[M+Na-2H]- 405.05023 191.5
[M]+ 384.07501 184.5
[M]- 384.07611 184.5
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