CID 154699881

Ns00117606

Structural Information

Molecular Formula
C18H20FNO2S
SMILES
C1CN(C/C(=C/C=O)/[C@@H]1S)[C@H](C2=CC=CC=C2F)C(=O)C3CC3
InChI
InChI=1S/C18H20FNO2S/c19-15-4-2-1-3-14(15)17(18(22)12-5-6-12)20-9-7-16(23)13(11-20)8-10-21/h1-4,8,10,12,16-17,23H,5-7,9,11H2/b13-8-/t16-,17-/m1/s1
InChIKey
PRDQWPILASEJBX-QIXZXHIJSA-N
Compound name
(2Z)-2-[(4R)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.11987 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12715 171.7
[M+Na]+ 356.10909 178.1
[M-H]- 332.11259 178.2
[M+NH4]+ 351.15369 179.7
[M+K]+ 372.08303 172.3
[M+H-H2O]+ 316.11713 162.4
[M+HCOO]- 378.11807 183.0
[M+CH3COO]- 392.13372 210.7
[M+Na-2H]- 354.09454 168.2
[M]+ 333.11932 171.5
[M]- 333.12042 171.5
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.