CID 11042242

255841-48-6

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1(C(C2=CC=CC=C2C(=O)O1)C(=O)O)C
InChI
InChI=1S/C12H12O4/c1-12(2)9(10(13)14)7-5-3-4-6-8(7)11(15)16-12/h3-6,9H,1-2H3,(H,13,14)
InChIKey
XVVUENMKBOOKHM-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-oxo-4H-isochromene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 145.4
[M+Na]+ 243.06278 157.9
[M+NH4]+ 238.10738 154.4
[M+K]+ 259.03672 151.2
[M-H]- 219.06628 147.8
[M+Na-2H]- 241.04823 150.7
[M]+ 220.07301 147.9
[M]- 220.07411 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.