CID 11499529

7-methoxy-4,4-dimethyl-1h-2-benzopyran-1,3(4h)-dione

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1(C2=C(C=C(C=C2)OC)C(=O)OC1=O)C
InChI
InChI=1S/C12H12O4/c1-12(2)9-5-4-7(15-3)6-8(9)10(13)16-11(12)14/h4-6H,1-3H3
InChIKey
XAFPBWJMFWANOI-UHFFFAOYSA-N
Compound name
7-methoxy-4,4-dimethylisochromene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.07356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 141.7
[M+Na]+ 243.06278 152.4
[M-H]- 219.06628 148.0
[M+NH4]+ 238.10738 162.7
[M+K]+ 259.03672 151.9
[M+H-H2O]+ 203.07082 136.6
[M+HCOO]- 265.07176 162.7
[M+CH3COO]- 279.08741 189.4
[M+Na-2H]- 241.04823 149.4
[M]+ 220.07301 145.7
[M]- 220.07411 145.7
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

patents stripe