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
7
Annotation Hits

15
References

21743
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

literature stripe

Patent stripe

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