CID 58826

101711-17-5

Structural Information

Molecular Formula
C16H19NO3
SMILES
CC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(C2)C)O
InChI
InChI=1S/C16H19NO3/c1-3-10-16(19,13-7-5-4-6-8-13)15(18)20-14-9-11-17(2)12-14/h4-8,14,19H,9,11-12H2,1-2H3
InChIKey
MWQQUDKRJVZOJN-UHFFFAOYSA-N
Compound name
(1-methylpyrrolidin-3-yl) 2-hydroxy-2-phenylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.1365 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 168.6
[M+Na]+ 296.12572 176.1
[M-H]- 272.12922 169.9
[M+NH4]+ 291.17032 182.2
[M+K]+ 312.09966 170.7
[M+H-H2O]+ 256.13376 155.2
[M+HCOO]- 318.13470 180.3
[M+CH3COO]- 332.15035 200.1
[M+Na-2H]- 294.11117 168.5
[M]+ 273.13595 161.5
[M]- 273.13705 161.5
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.