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]+ 221.080836 143.7
[M+Na]+ 243.062778 152.8
[M-H]- 219.066284 148.1
[M+NH4]+ 238.107383 163.5
[M+K]+ 259.036718 151.7
[M+H-H2O]+ 203.070820 138.8
[M+HCOO]- 265.071761 162.0
[M+CH3COO]- 279.087411 186.6
[M+Na-2H]- 241.048226 150.2
[M]+ 220.07301142 144.7
[M]- 220.07410858 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.