CID 198730

Soretolide

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=C(C(=CC=C1)C)C(=O)NC2=NOC(=C2)C
InChI
InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7H,1-3H3,(H,14,15,16)
InChIKey
GBTKANSDFYFQBK-UHFFFAOYSA-N
Compound name
2,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

142
Patents

230.10553 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.9
[M+Na]+ 253.09475 164.8
[M+NH4]+ 248.13935 159.5
[M+K]+ 269.06869 161.0
[M-H]- 229.09825 156.6
[M+Na-2H]- 251.08020 158.7
[M]+ 230.10498 155.0
[M]- 230.10608 155.0
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

patents stripe