CID 3070535

Brn 5085591

Structural Information

Molecular Formula
C18H22O3
SMILES
CC1=CC=CC=C1C(C2=C(C(=O)OC23CCCCC3)C)O
InChI
InChI=1S/C18H22O3/c1-12-8-4-5-9-14(12)16(19)15-13(2)17(20)21-18(15)10-6-3-7-11-18/h4-5,8-9,16,19H,3,6-7,10-11H2,1-2H3
InChIKey
MYAIIZRLPDYOOT-UHFFFAOYSA-N
Compound name
4-[hydroxy-(2-methylphenyl)methyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 167.5
[M+Na]+ 309.14612 173.6
[M-H]- 285.14962 175.5
[M+NH4]+ 304.19072 185.3
[M+K]+ 325.12006 170.8
[M+H-H2O]+ 269.15416 161.2
[M+HCOO]- 331.15510 184.4
[M+CH3COO]- 345.17075 198.2
[M+Na-2H]- 307.13157 168.2
[M]+ 286.15635 164.5
[M]- 286.15745 164.5
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.