CID 6447840

3-pentenoic acid, 2-hydroxy-2-isopropyl-, 3-quinuclidinyl ester

Structural Information

Molecular Formula
C15H25NO3
SMILES
C/C=C/C(C(C)C)(C(=O)OC1CN2CCC1CC2)O
InChI
InChI=1S/C15H25NO3/c1-4-7-15(18,11(2)3)14(17)19-13-10-16-8-5-12(13)6-9-16/h4,7,11-13,18H,5-6,8-10H2,1-3H3/b7-4+
InChIKey
NVXHXEFYPMAFMF-QPJJXVBHSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (E)-2-hydroxy-2-propan-2-ylpent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.190716 169.0
[M+Na]+ 290.172658 170.2
[M-H]- 266.176164 161.8
[M+NH4]+ 285.217263 187.7
[M+K]+ 306.146598 168.2
[M+H-H2O]+ 250.180700 164.4
[M+HCOO]- 312.181641 173.4
[M+CH3COO]- 326.197291 200.8
[M+Na-2H]- 288.158106 175.5
[M]+ 267.18289142 170.0
[M]- 267.18398858 170.0
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.