CID 44146605

4-fluorocaptopril

Structural Information

Molecular Formula
C9H14FNO3S
SMILES
C[C@@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)F
InChI
InChI=1S/C9H14FNO3S/c1-5(4-15)8(12)11-3-6(10)2-7(11)9(13)14/h5-7,15H,2-4H2,1H3,(H,13,14)/t5-,6-,7-/m0/s1
InChIKey
ZSYUMGSQIAWFIW-ACZMJKKPSA-N
Compound name
(2S,4S)-4-fluoro-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.06784 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07512 154.1
[M+Na]+ 258.05706 160.0
[M+NH4]+ 253.10166 159.4
[M+K]+ 274.03100 157.3
[M-H]- 234.06056 150.7
[M+Na-2H]- 256.04251 153.2
[M]+ 235.06729 153.8
[M]- 235.06839 153.8
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.