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 150.7
[M+Na]+ 258.05706 157.0
[M-H]- 234.06056 150.2
[M+NH4]+ 253.10166 168.7
[M+K]+ 274.03100 155.4
[M+H-H2O]+ 218.06510 144.4
[M+HCOO]- 280.06604 161.8
[M+CH3COO]- 294.08169 187.3
[M+Na-2H]- 256.04251 145.8
[M]+ 235.06729 150.1
[M]- 235.06839 150.1
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.