CID 276872

1,4-methano-3-benzoxepin-2,5(1h,4h)-dione, 1-methyl-

Structural Information

Molecular Formula
C12H10O3
SMILES
CC12CC(C(=O)C3=CC=CC=C31)OC2=O
InChI
InChI=1S/C12H10O3/c1-12-6-9(15-11(12)14)10(13)7-4-2-3-5-8(7)12/h2-5,9H,6H2,1H3
InChIKey
QJDHCAYAUUBAOV-UHFFFAOYSA-N
Compound name
1-methyl-10-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.06299 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07027 138.5
[M+Na]+ 225.05221 149.1
[M-H]- 201.05571 143.8
[M+NH4]+ 220.09681 163.3
[M+K]+ 241.02615 146.8
[M+H-H2O]+ 185.06025 134.2
[M+HCOO]- 247.06119 158.0
[M+CH3COO]- 261.07684 153.0
[M+Na-2H]- 223.03766 146.8
[M]+ 202.06244 140.5
[M]- 202.06354 140.5
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.