CID 366

7-acetoxy-4-methylcoumarin

Structural Information

Molecular Formula
C12H10O4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C
InChI
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
InChIKey
HXVZGASCDAGAPS-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

879
Patents

218.0579 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 141.4
[M+Na]+ 241.04712 152.1
[M-H]- 217.05062 147.8
[M+NH4]+ 236.09172 160.3
[M+K]+ 257.02106 151.3
[M+H-H2O]+ 201.05516 135.5
[M+HCOO]- 263.05610 164.3
[M+CH3COO]- 277.07175 188.2
[M+Na-2H]- 239.03257 149.1
[M]+ 218.05735 146.8
[M]- 218.05845 146.8
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