CID 353730

Nsc602813

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=CC(=CC=C1)C2=NC(=C3CCCCC3)C(=O)O2
InChI
InChI=1S/C16H17NO2/c1-11-6-5-9-13(10-11)15-17-14(16(18)19-15)12-7-3-2-4-8-12/h5-6,9-10H,2-4,7-8H2,1H3
InChIKey
KSHRUDBRYLJHKD-UHFFFAOYSA-N
Compound name
4-cyclohexylidene-2-(3-methylphenyl)-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 158.8
[M+Na]+ 278.11515 165.2
[M-H]- 254.11865 167.5
[M+NH4]+ 273.15975 174.5
[M+K]+ 294.08909 161.9
[M+H-H2O]+ 238.12319 150.7
[M+HCOO]- 300.12413 177.6
[M+CH3COO]- 314.13978 170.6
[M+Na-2H]- 276.10060 160.0
[M]+ 255.12538 154.7
[M]- 255.12648 154.7
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.