CID 122157001

1823259-06-8

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C#CC(=O)O
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-5-10(9-14)6-7-11(15)16/h10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKey
IAUQBQSYFPWKDG-UHFFFAOYSA-N
Compound name
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

253.13141 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 159.5
[M+Na]+ 276.12063 165.9
[M-H]- 252.12413 158.4
[M+NH4]+ 271.16523 172.7
[M+K]+ 292.09457 163.6
[M+H-H2O]+ 236.12867 147.5
[M+HCOO]- 298.12961 168.6
[M+CH3COO]- 312.14526 196.5
[M+Na-2H]- 274.10608 159.5
[M]+ 253.13086 152.0
[M]- 253.13196 152.0
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

patents stripe