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
2
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]+ 334.127146 171.7
[M+Na]+ 356.109088 178.1
[M-H]- 332.112594 178.2
[M+NH4]+ 351.153693 179.7
[M+K]+ 372.083028 172.3
[M+H-H2O]+ 316.117130 162.4
[M+HCOO]- 378.118071 183.0
[M+CH3COO]- 392.133721 210.7
[M+Na-2H]- 354.094536 168.2
[M]+ 333.11932142 171.5
[M]- 333.12041858 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.