CID 788183

Metiapril

Structural Information

Molecular Formula
C12H19NO4S
SMILES
C[C@H]1CCC[C@H](N1C(=O)CCSC(=O)C)C(=O)O
InChI
InChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)/t8-,10-/m0/s1
InChIKey
JHFOAISYWJRTIM-WPRPVWTQSA-N
Compound name
(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

273.1035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11078 161.7
[M+Na]+ 296.09272 165.8
[M-H]- 272.09622 161.6
[M+NH4]+ 291.13732 176.2
[M+K]+ 312.06666 163.7
[M+H-H2O]+ 256.10076 155.4
[M+HCOO]- 318.10170 171.2
[M+CH3COO]- 332.11735 194.6
[M+Na-2H]- 294.07817 157.6
[M]+ 273.10295 161.7
[M]- 273.10405 161.7
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