CID 16451543

890646-74-9

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1=CC2=C(CC(OC2=O)(C)C(=O)O)C=C1
InChI
InChI=1S/C12H12O4/c1-7-3-4-8-6-12(2,11(14)15)16-10(13)9(8)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
UMJVJYXBGIYAQJ-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

220.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 143.7
[M+Na]+ 243.06278 152.8
[M-H]- 219.06628 148.1
[M+NH4]+ 238.10738 163.5
[M+K]+ 259.03672 151.7
[M+H-H2O]+ 203.07082 138.8
[M+HCOO]- 265.07176 162.0
[M+CH3COO]- 279.08741 186.6
[M+Na-2H]- 241.04823 150.2
[M]+ 220.07301 144.7
[M]- 220.07411 144.7
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.