CID 164121

120771-07-5

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CC1=C(C(=O)N(C1O)C2=NOC(=C2)C(C)(C)C)C

InChI

InChI=1S/C13H18N2O3/c1-7-8(2)12(17)15(11(7)16)10-6-9(18-14-10)13(3,4)5/h6,11,16H,1-5H3

InChIKey

AVURBODECJBIHR-UHFFFAOYSA-N

Compound name

1-(5-tert-butyl-1,2-oxazol-3-yl)-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 250.13174 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.139016	156.7
[M+Na]+	273.120958	167.2
[M-H]-	249.124464	161.8
[M+NH4]+	268.165563	174.0
[M+K]+	289.094898	165.7
[M+H-H2O]+	233.129000	151.4
[M+HCOO]-	295.129941	175.7
[M+CH3COO]-	309.145591	193.4
[M+Na-2H]-	271.106406	157.3
[M]+	250.13119142	160.4
[M]-	250.13228858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe