CID 11302979

Topramezone

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
InChI
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
InChIKey
BPPVUXSMLBXYGG-UHFFFAOYSA-N
Compound name
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

23425
Patents

363.0889 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 182.5
[M+Na]+ 386.07812 193.2
[M-H]- 362.08162 190.1
[M+NH4]+ 381.12272 193.5
[M+K]+ 402.05206 189.8
[M+H-H2O]+ 346.08616 176.1
[M+HCOO]- 408.08710 195.9
[M+CH3COO]- 422.10275 208.8
[M+Na-2H]- 384.06357 179.8
[M]+ 363.08835 187.9
[M]- 363.08945 187.9
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

No patent data available for this compound.