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

74
Patents

220.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 142.0
[M+Na]+ 243.099158 148.2
[M-H]- 219.102664 149.0
[M+NH4]+ 238.143763 158.3
[M+K]+ 259.073098 152.7
[M+H-H2O]+ 203.107200 138.1
[M+HCOO]- 265.108141 159.4
[M+CH3COO]- 279.123791 190.3
[M+Na-2H]- 241.084606 150.5
[M]+ 220.10939142 141.3
[M]- 220.11048858 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