CID 485017

(2r)-2-(1,3-benzothiazol-2-ylmethyl)-4-oxo-n-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

Structural Information

Molecular Formula
C20H16F3N3O2S
SMILES
C1[C@@H](N(C1=O)C(=O)NCC2=CC=C(C=C2)C(F)(F)F)CC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H16F3N3O2S/c21-20(22,23)13-7-5-12(6-8-13)11-24-19(28)26-14(10-18(26)27)9-17-25-15-3-1-2-4-16(15)29-17/h1-8,14H,9-11H2,(H,24,28)/t14-/m0/s1
InChIKey
JRXFJNKFAFUROK-AWEZNQCLSA-N
Compound name
(2R)-2-(1,3-benzothiazol-2-ylmethyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.09152 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09880 194.6
[M+Na]+ 442.08074 201.8
[M-H]- 418.08424 198.7
[M+NH4]+ 437.12534 198.8
[M+K]+ 458.05468 198.2
[M+H-H2O]+ 402.08878 177.3
[M+HCOO]- 464.08972 205.3
[M+CH3COO]- 478.10537 225.6
[M+Na-2H]- 440.06619 193.4
[M]+ 419.09097 203.4
[M]- 419.09207 203.4
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

No patent data available for this compound.