CID 879361

4-methyl-7-(2-oxopropoxy)-2h-chromen-2-one

Structural Information

Molecular Formula
C13H12O4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)C
InChI
InChI=1S/C13H12O4/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,7H2,1-2H3
InChIKey
DNFXKSUGBAZZSZ-UHFFFAOYSA-N
Compound name
4-methyl-7-(2-oxopropoxy)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

232.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.080836 146.1
[M+Na]+ 255.062778 156.3
[M-H]- 231.066284 152.2
[M+NH4]+ 250.107383 164.3
[M+K]+ 271.036718 155.3
[M+H-H2O]+ 215.070820 139.9
[M+HCOO]- 277.071761 168.6
[M+CH3COO]- 291.087411 191.9
[M+Na-2H]- 253.048226 153.2
[M]+ 232.07301142 151.9
[M]- 232.07410858 151.9
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