CID 6447839

(z)-2-hydroxy-2-isopropyl-3-pentynoic acid 1-methyl-4-piperidyl ester

Structural Information

Molecular Formula
C14H25NO3
SMILES
C/C=C\C(C(C)C)(C(=O)OC1CCN(CC1)C)O
InChI
InChI=1S/C14H25NO3/c1-5-8-14(17,11(2)3)13(16)18-12-6-9-15(4)10-7-12/h5,8,11-12,17H,6-7,9-10H2,1-4H3/b8-5-
InChIKey
ATNZWHAGSAJESA-YVMONPNESA-N
Compound name
(1-methylpiperidin-4-yl) (Z)-2-hydroxy-2-propan-2-ylpent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.19072 163.0
[M+Na]+ 278.17266 166.3
[M-H]- 254.17616 162.5
[M+NH4]+ 273.21726 177.9
[M+K]+ 294.14660 164.7
[M+H-H2O]+ 238.18070 156.8
[M+HCOO]- 300.18164 176.3
[M+CH3COO]- 314.19729 193.8
[M+Na-2H]- 276.15811 163.0
[M]+ 255.18289 160.5
[M]- 255.18399 160.5
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

No patent data available for this compound.