CID 118753289

Tq73veb8cx

Structural Information

Molecular Formula
C17H20FN3OS
SMILES
CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CN
InChI
InChI=1S/C17H20FN3OS/c1-11-20-15(16(23-11)12-5-7-13(18)8-6-12)17(22)21-9-3-2-4-14(21)10-19/h5-8,14H,2-4,9-10,19H2,1H3/t14-/m0/s1
InChIKey
ROGJKNXMZYYHHM-AWEZNQCLSA-N
Compound name
[(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1311 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13838 177.2
[M+Na]+ 356.12032 184.2
[M-H]- 332.12382 182.6
[M+NH4]+ 351.16492 190.3
[M+K]+ 372.09426 178.1
[M+H-H2O]+ 316.12836 167.6
[M+HCOO]- 378.12930 189.7
[M+CH3COO]- 392.14495 186.6
[M+Na-2H]- 354.10577 172.9
[M]+ 333.13055 173.9
[M]- 333.13165 173.9
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

No patent data available for this compound.