CID 11741361

635323-95-4

Structural Information

Molecular Formula
C19H21ClF2N4O
SMILES
CC1=CN=C(N=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F
InChI
InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
InChIKey
WAAXKNFGOFTGLP-UHFFFAOYSA-N
Compound name
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

49
Patents

394.1372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14448 191.1
[M+Na]+ 417.12642 198.4
[M-H]- 393.12992 193.4
[M+NH4]+ 412.17102 200.4
[M+K]+ 433.10036 190.9
[M+H-H2O]+ 377.13446 178.1
[M+HCOO]- 439.13540 200.4
[M+CH3COO]- 453.15105 221.3
[M+Na-2H]- 415.11187 192.0
[M]+ 394.13665 187.9
[M]- 394.13775 187.9
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