CID 130545

Pivenfrine

Structural Information

Molecular Formula
C14H21NO3
SMILES
CC(C)(C)C(=O)OC1=CC=CC(=C1)C(CNC)O
InChI
InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3
InChIKey
DQCAWJLMFJKICG-UHFFFAOYSA-N
Compound name
[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

52
Patents

251.15215 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 159.8
[M+Na]+ 274.14137 164.9
[M-H]- 250.14487 161.9
[M+NH4]+ 269.18597 176.2
[M+K]+ 290.11531 163.4
[M+H-H2O]+ 234.14941 153.8
[M+HCOO]- 296.15035 179.6
[M+CH3COO]- 310.16600 195.9
[M+Na-2H]- 272.12682 162.8
[M]+ 251.15160 161.0
[M]- 251.15270 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe