CID 118414580

(3s,4s,5s)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one

Structural Information

Molecular Formula
C7H12FNO2
SMILES
CC[C@H]1[C@H](NC(=O)[C@H]1F)CO
InChI
InChI=1S/C7H12FNO2/c1-2-4-5(3-10)9-7(11)6(4)8/h4-6,10H,2-3H2,1H3,(H,9,11)/t4-,5+,6-/m0/s1
InChIKey
IGWNABXPHUHNJI-JKUQZMGJSA-N
Compound name
(3S,4S,5S)-4-ethyl-3-fluoro-5-(hydroxymethyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

161.0852 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.092476 132.8
[M+Na]+ 184.074418 141.0
[M-H]- 160.077924 131.2
[M+NH4]+ 179.119023 153.1
[M+K]+ 200.048358 138.4
[M+H-H2O]+ 144.082460 127.0
[M+HCOO]- 206.083401 151.0
[M+CH3COO]- 220.099051 172.8
[M+Na-2H]- 182.059866 134.1
[M]+ 161.08465142 128.6
[M]- 161.08574858 128.6
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