CID 164122

120771-17-7

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₂

SMILES

CC1=C(C(=O)N(C1Cl)C2=NOC(=C2)C(C)(C)C)C

InChI

InChI=1S/C13H17ClN2O2/c1-7-8(2)12(17)16(11(7)14)10-6-9(18-15-10)13(3,4)5/h6,11H,1-5H3

InChIKey

BCNIVYKELGRCIU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 268.09787 Da
Monoisotopic Mass: 2.9
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]+	269.105146	161.8
[M+Na]+	291.087088	173.5
[M-H]-	267.090594	167.9
[M+NH4]+	286.131693	179.8
[M+K]+	307.061028	170.4
[M+H-H2O]+	251.095130	156.3
[M+HCOO]-	313.096071	177.2
[M+CH3COO]-	327.111721	197.5
[M+Na-2H]-	289.072536	161.9
[M]+	268.09732142	167.5
[M]-	268.09841858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe