CID 16723825

195251-91-3

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)(C)C1=CC2=C(C=C1)OCC(=O)CO2
InChI
InChI=1S/C13H16O3/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(14)7-15-11/h4-6H,7-8H2,1-3H3
InChIKey
VFQHMVHBTUURKJ-UHFFFAOYSA-N
Compound name
7-tert-butyl-1,5-benzodioxepin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

98
Patents

220.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 142.0
[M+Na]+ 243.09916 148.2
[M-H]- 219.10266 149.0
[M+NH4]+ 238.14376 158.3
[M+K]+ 259.07310 152.7
[M+H-H2O]+ 203.10720 138.1
[M+HCOO]- 265.10814 159.4
[M+CH3COO]- 279.12379 190.3
[M+Na-2H]- 241.08461 150.5
[M]+ 220.10939 141.3
[M]- 220.11049 141.3
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

patents stripe