CID 135474890

2-[1-(ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCC(=NOCC)C1=C(CC(CC1=O)C2=C(C=C(C=C2C)C)C)O
InChI
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3
InChIKey
DQFPEYARZIQXRM-UHFFFAOYSA-N
Compound name
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

16
References

22189
Patents

329.1991 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 179.5
[M+Na]+ 352.18832 186.2
[M-H]- 328.19182 186.3
[M+NH4]+ 347.23292 194.0
[M+K]+ 368.16226 182.8
[M+H-H2O]+ 312.19636 171.7
[M+HCOO]- 374.19730 199.9
[M+CH3COO]- 388.21295 217.7
[M+Na-2H]- 350.17377 177.5
[M]+ 329.19855 181.7
[M]- 329.19965 181.7
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