CID 44517677

Pf-3409409

Structural Information

Molecular Formula
C17H21F3N2O
SMILES
C1CC(C1)CN([C@H]2CCNC2)C(=O)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-6-14(15)16(23)22(11-12-4-3-5-12)13-8-9-21-10-13/h1-2,6-7,12-13,21H,3-5,8-11H2/t13-/m0/s1
InChIKey
SWADTMSKMJUFBO-ZDUSSCGKSA-N
Compound name
N-(cyclobutylmethyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

326.16058 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16786 175.2
[M+Na]+ 349.14980 176.8
[M-H]- 325.15330 178.2
[M+NH4]+ 344.19440 182.0
[M+K]+ 365.12374 176.0
[M+H-H2O]+ 309.15784 159.0
[M+HCOO]- 371.15878 188.0
[M+CH3COO]- 385.17443 211.0
[M+Na-2H]- 347.13525 172.9
[M]+ 326.16003 174.8
[M]- 326.16113 174.8
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