CID 81635

3,4-dihydro-2h-1,5-benzodioxepine

Structural Information

Molecular Formula
C9H10O2
SMILES
C1COC2=CC=CC=C2OC1
InChI
InChI=1S/C9H10O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5H,3,6-7H2
InChIKey
CBXMULHQEVXJDI-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2327
Patents

150.06808 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 122.7
[M+Na]+ 173.05730 128.0
[M-H]- 149.06080 129.1
[M+NH4]+ 168.10190 140.9
[M+K]+ 189.03124 132.5
[M+H-H2O]+ 133.06534 118.6
[M+HCOO]- 195.06628 142.3
[M+CH3COO]- 209.08193 136.3
[M+Na-2H]- 171.04275 133.6
[M]+ 150.06753 119.6
[M]- 150.06863 119.6
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