CID 19621572

870980-07-7

Structural Information

Molecular Formula
C18H18F3N3O3
SMILES
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N3CCCC(C3)C(=O)O)C(F)(F)F
InChI
InChI=1S/C18H18F3N3O3/c1-27-13-6-2-4-11(8-13)14-9-15(18(19,20)21)23-17(22-14)24-7-3-5-12(10-24)16(25)26/h2,4,6,8-9,12H,3,5,7,10H2,1H3,(H,25,26)
InChIKey
PNUXAUKXEVPEBB-UHFFFAOYSA-N
Compound name
1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.13004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13732 189.1
[M+Na]+ 404.11926 195.6
[M-H]- 380.12276 189.2
[M+NH4]+ 399.16386 195.4
[M+K]+ 420.09320 189.9
[M+H-H2O]+ 364.12730 175.6
[M+HCOO]- 426.12824 198.2
[M+CH3COO]- 440.14389 215.5
[M+Na-2H]- 402.10471 189.1
[M]+ 381.12949 182.9
[M]- 381.13059 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.