CID 380282

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

Structural Information

Molecular Formula
C14H23NO3
SMILES
CC#CC(C(C)C)(C(=O)OC1CCN(CC1)C)O
InChI
InChI=1S/C14H23NO3/c1-5-8-14(17,11(2)3)13(16)18-12-6-9-15(4)10-7-12/h11-12,17H,6-7,9-10H2,1-4H3
InChIKey
DKHYPPULAXLVIE-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-propan-2-ylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1678 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.17508 160.5
[M+Na]+ 276.15702 166.2
[M-H]- 252.16052 159.1
[M+NH4]+ 271.20162 173.7
[M+K]+ 292.13096 163.6
[M+H-H2O]+ 236.16506 148.4
[M+HCOO]- 298.16600 168.9
[M+CH3COO]- 312.18165 199.9
[M+Na-2H]- 274.14247 160.0
[M]+ 253.16725 152.9
[M]- 253.16835 152.9
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.