CID 342463

23342-31-6

Structural Information

Molecular Formula
C14H16O3
SMILES
CC1=CC(=C2C(=C1)CC(C(=O)OC2=O)(C)C)C
InChI
InChI=1S/C14H16O3/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(16)17-12(11)15/h5-6H,7H2,1-4H3
InChIKey
SYSRZXPYXBNSJG-UHFFFAOYSA-N
Compound name
4,4,7,9-tetramethyl-5H-2-benzoxepine-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 143.1
[M+Na]+ 255.09916 152.0
[M-H]- 231.10266 150.4
[M+NH4]+ 250.14376 162.6
[M+K]+ 271.07310 154.6
[M+H-H2O]+ 215.10720 139.4
[M+HCOO]- 277.10814 162.5
[M+CH3COO]- 291.12379 195.4
[M+Na-2H]- 253.08461 148.7
[M]+ 232.10939 143.3
[M]- 232.11049 143.3
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.