CID 129930

Bmy-21502

Structural Information

Molecular Formula
C15H19F3N4O
SMILES
C1CC(=O)N(C1)CC2CCN(CC2)C3=NC(=NC=C3)C(F)(F)F
InChI
InChI=1S/C15H19F3N4O/c16-15(17,18)14-19-6-3-12(20-14)21-8-4-11(5-9-21)10-22-7-1-2-13(22)23/h3,6,11H,1-2,4-5,7-10H2
InChIKey
KEWFMWJJMGQBAN-UHFFFAOYSA-N
Compound name
1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

64
Patents

328.1511 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.15838 177.6
[M+Na]+ 351.14032 183.4
[M-H]- 327.14382 177.1
[M+NH4]+ 346.18492 187.2
[M+K]+ 367.11426 177.9
[M+H-H2O]+ 311.14836 164.0
[M+HCOO]- 373.14930 186.6
[M+CH3COO]- 387.16495 206.0
[M+Na-2H]- 349.12577 176.0
[M]+ 328.15055 168.1
[M]- 328.15165 168.1
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