CID 90480496

1-(5-tert-butyl-1-methyl-pyrazol-3-yl)-3-chloro-2-hydroxy-4-methyl-2h-pyrrol-5-one

Structural Information

Molecular Formula

C₁₃H₁₈ClN₃O₂

SMILES

CC1=C(C(N(C1=O)C2=NN(C(=C2)C(C)(C)C)C)O)Cl

InChI

InChI=1S/C13H18ClN3O2/c1-7-10(14)12(19)17(11(7)18)9-6-8(13(2,3)4)16(5)15-9/h6,12,19H,1-5H3

InChIKey

UEBHMCJFXCOWQW-UHFFFAOYSA-N

Compound name

1-(5-tert-butyl-1-methylpyrazol-3-yl)-3-chloro-2-hydroxy-4-methyl-2H-pyrrol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 297
Patents: 283.10876 Da
Monoisotopic Mass: 1.9
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]+	284.116036	166.6
[M+Na]+	306.097978	178.5
[M-H]-	282.101484	169.8
[M+NH4]+	301.142583	183.5
[M+K]+	322.071918	173.8
[M+H-H2O]+	266.106020	160.4
[M+HCOO]-	328.106961	180.1
[M+CH3COO]-	342.122611	199.0
[M+Na-2H]-	304.083426	164.7
[M]+	283.10821142	170.7
[M]-	283.10930858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe