CID 600674

66185-71-5

Structural Information

Molecular Formula
C22H30O4
SMILES
CCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-21(23)25-18-13-14-19-17(2)15-22(24)26-20(19)16-18/h13-16H,3-12H2,1-2H3
InChIKey
KDECSHRKPUAALS-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

358.21442 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 189.6
[M+Na]+ 381.203638 195.7
[M-H]- 357.207144 193.8
[M+NH4]+ 376.248243 202.5
[M+K]+ 397.177578 192.6
[M+H-H2O]+ 341.211680 181.4
[M+HCOO]- 403.212621 208.9
[M+CH3COO]- 417.228271 218.1
[M+Na-2H]- 379.189086 191.5
[M]+ 358.21387142 198.2
[M]- 358.21496858 198.2
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