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]+ 287.164176 167.5
[M+Na]+ 309.146118 173.6
[M-H]- 285.149624 175.5
[M+NH4]+ 304.190723 185.3
[M+K]+ 325.120058 170.8
[M+H-H2O]+ 269.154160 161.2
[M+HCOO]- 331.155101 184.4
[M+CH3COO]- 345.170751 198.2
[M+Na-2H]- 307.131566 168.2
[M]+ 286.15635142 164.5
[M]- 286.15744858 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.