CID 3073021

(+)-5-methyl-n-(1-phenylethyl)-3-isoxazolecarboxamide

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=CC(=NO1)C(=O)NC(C)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-9-8-12(15-17-9)13(16)14-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,14,16)
InChIKey
GWRNZKZNEMXLEA-UHFFFAOYSA-N
Compound name
5-methyl-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 152.2
[M+Na]+ 253.09475 159.0
[M-H]- 229.09825 158.5
[M+NH4]+ 248.13935 168.7
[M+K]+ 269.06869 157.7
[M+H-H2O]+ 213.10279 144.4
[M+HCOO]- 275.10373 175.1
[M+CH3COO]- 289.11938 191.8
[M+Na-2H]- 251.08020 156.3
[M]+ 230.10498 153.3
[M]- 230.10608 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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