CID 658917

Smr000039985

Structural Information

Molecular Formula
C18H20O4
SMILES
CC1=C(C=CC2=C1OC(=O)C3=C2CCCC3)OC(C)C(=O)C
InChI
InChI=1S/C18H20O4/c1-10-16(21-12(3)11(2)19)9-8-14-13-6-4-5-7-15(13)18(20)22-17(10)14/h8-9,12H,4-7H2,1-3H3
InChIKey
JOLJOMVHPGBAPS-UHFFFAOYSA-N
Compound name
4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

300.13617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 166.9
[M+Na]+ 323.125388 174.4
[M-H]- 299.128894 172.7
[M+NH4]+ 318.169993 182.9
[M+K]+ 339.099328 172.6
[M+H-H2O]+ 283.133430 159.7
[M+HCOO]- 345.134371 183.2
[M+CH3COO]- 359.150021 207.7
[M+Na-2H]- 321.110836 170.4
[M]+ 300.13562142 169.7
[M]- 300.13671858 169.7
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

No patent data available for this compound.