CID 38780

41205-45-2

Structural Information

Molecular Formula
C16H18O4
SMILES
CC1CC(C(=O)O1)(CC=C)C2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C16H18O4/c1-4-9-16(10-11(2)20-15(16)18)13-8-6-5-7-12(13)14(17)19-3/h4-8,11H,1,9-10H2,2-3H3
InChIKey
QUHMHLIMGCIDSZ-UHFFFAOYSA-N
Compound name
methyl 2-(5-methyl-2-oxo-3-prop-2-enyloxolan-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 160.5
[M+Na]+ 297.10972 168.4
[M-H]- 273.11322 168.1
[M+NH4]+ 292.15432 179.4
[M+K]+ 313.08366 166.8
[M+H-H2O]+ 257.11776 155.1
[M+HCOO]- 319.11870 181.7
[M+CH3COO]- 333.13435 197.6
[M+Na-2H]- 295.09517 162.4
[M]+ 274.11995 163.4
[M]- 274.12105 163.4
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

patents stripe