CID 479677

(4r)-n-methyl-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-n-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

Structural Information

Molecular Formula
C18H17F3N4O2S
SMILES
CN(CC1=CC=C(C=C1)C(F)(F)F)C(=O)N2[C@H](CC2=O)CSC3=NC=CC=N3
InChI
InChI=1S/C18H17F3N4O2S/c1-24(10-12-3-5-13(6-4-12)18(19,20)21)17(27)25-14(9-15(25)26)11-28-16-22-7-2-8-23-16/h2-8,14H,9-11H2,1H3/t14-/m1/s1
InChIKey
IYCQVLDXGNQBGL-CQSZACIVSA-N
Compound name
(4R)-N-methyl-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

410.10242 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10970 194.0
[M+Na]+ 433.09164 198.9
[M-H]- 409.09514 196.0
[M+NH4]+ 428.13624 194.4
[M+K]+ 449.06558 196.9
[M+H-H2O]+ 393.09968 174.3
[M+HCOO]- 455.10062 202.3
[M+CH3COO]- 469.11627 227.1
[M+Na-2H]- 431.07709 192.1
[M]+ 410.10187 201.7
[M]- 410.10297 201.7
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