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]+ 256.133206 158.8
[M+Na]+ 278.115148 165.2
[M-H]- 254.118654 167.5
[M+NH4]+ 273.159753 174.5
[M+K]+ 294.089088 161.9
[M+H-H2O]+ 238.123190 150.7
[M+HCOO]- 300.124131 177.6
[M+CH3COO]- 314.139781 170.6
[M+Na-2H]- 276.100596 160.0
[M]+ 255.12538142 154.7
[M]- 255.12647858 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.