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

296
Patents

283.10876 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11604 166.6
[M+Na]+ 306.09798 178.5
[M-H]- 282.10148 169.8
[M+NH4]+ 301.14258 183.5
[M+K]+ 322.07192 173.8
[M+H-H2O]+ 266.10602 160.4
[M+HCOO]- 328.10696 180.1
[M+CH3COO]- 342.12261 199.0
[M+Na-2H]- 304.08343 164.7
[M]+ 283.10821 170.7
[M]- 283.10931 170.7
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

patents stripe