CID 418935

(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-ylmethyl)trimethylammonium iodide

Structural Information

Molecular Formula
C15H22N3O
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[N+](C)(C)C
InChI
InChI=1S/C15H22N3O/c1-12-14(11-18(3,4)5)15(19)17(16(12)2)13-9-7-6-8-10-13/h6-10H,11H2,1-5H3/q+1
InChIKey
KCHKCDHNKGXOCA-UHFFFAOYSA-N
Compound name
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1763 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18358 159.4
[M+Na]+ 283.16552 169.2
[M-H]- 259.16902 166.2
[M+NH4]+ 278.21012 176.5
[M+K]+ 299.13946 160.4
[M+H-H2O]+ 243.17356 154.2
[M+HCOO]- 305.17450 182.4
[M+CH3COO]- 319.19015 197.1
[M+Na-2H]- 281.15097 166.0
[M]+ 260.17575 161.8
[M]- 260.17685 161.8
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.