CID 132641

144576-50-1

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CCC(CN1CCCC1)C(=O)C2=CC(=NO2)C3=CC=CC=C3
InChI
InChI=1S/C18H22N2O2/c1-2-14(13-20-10-6-7-11-20)18(21)17-12-16(19-22-17)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3
InChIKey
GUASCDJSZHYNGR-UHFFFAOYSA-N
Compound name
1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

298.16812 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 171.9
[M+Na]+ 321.15734 176.2
[M-H]- 297.16084 179.0
[M+NH4]+ 316.20194 185.6
[M+K]+ 337.13128 174.0
[M+H-H2O]+ 281.16538 162.8
[M+HCOO]- 343.16632 190.0
[M+CH3COO]- 357.18197 202.0
[M+Na-2H]- 319.14279 170.1
[M]+ 298.16757 171.4
[M]- 298.16867 171.4
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