CID 14617

Phenyl-5-(pyrrolidinomethyl)isoxazole hydrochloride

Structural Information

Molecular Formula
C14H16N2O
SMILES
C1CCN(C1)CC2=CC(=NO2)C3=CC=CC=C3
InChI
InChI=1S/C14H16N2O/c1-2-6-12(7-3-1)14-10-13(17-15-14)11-16-8-4-5-9-16/h1-3,6-7,10H,4-5,8-9,11H2
InChIKey
IEFFAOXMKNLERG-UHFFFAOYSA-N
Compound name
3-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.12627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.133546 150.2
[M+Na]+ 251.115488 156.9
[M-H]- 227.118994 157.7
[M+NH4]+ 246.160093 167.2
[M+K]+ 267.089428 154.7
[M+H-H2O]+ 211.123530 141.6
[M+HCOO]- 273.124471 171.4
[M+CH3COO]- 287.140121 162.7
[M+Na-2H]- 249.100936 152.9
[M]+ 228.12572142 148.9
[M]- 228.12681858 148.9
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.