CID 51387021

Rac-methyl (3r,4s)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H14FNO2
SMILES
COC(=O)[C@@H]1CNC[C@H]1C2=CC=C(C=C2)F
InChI
InChI=1S/C12H14FNO2/c1-16-12(15)11-7-14-6-10(11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3/t10-,11+/m0/s1
InChIKey
REBCUOWHHZXWGJ-WDEREUQCSA-N
Compound name
methyl (3S,4R)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

223.10086 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10814 148.5
[M+Na]+ 246.09008 155.3
[M-H]- 222.09358 151.2
[M+NH4]+ 241.13468 166.5
[M+K]+ 262.06402 152.0
[M+H-H2O]+ 206.09812 140.7
[M+HCOO]- 268.09906 167.3
[M+CH3COO]- 282.11471 185.0
[M+Na-2H]- 244.07553 149.5
[M]+ 223.10031 144.6
[M]- 223.10141 144.6
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

patents stripe