CID 82232741

8-bromo-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

Structural Information

Molecular Formula
C11H14BrNO
SMILES
CC1(CNC2=C(C=C(C=C2)Br)OC1)C
InChI
InChI=1S/C11H14BrNO/c1-11(2)6-13-9-4-3-8(12)5-10(9)14-7-11/h3-5,13H,6-7H2,1-2H3
InChIKey
WQOZIKCBQLERLC-UHFFFAOYSA-N
Compound name
8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.02588 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.033156 144.7
[M+Na]+ 278.015098 154.3
[M-H]- 254.018604 150.8
[M+NH4]+ 273.059703 164.1
[M+K]+ 293.989038 147.7
[M+H-H2O]+ 238.023140 145.3
[M+HCOO]- 300.024081 159.6
[M+CH3COO]- 314.039731 158.2
[M+Na-2H]- 276.000546 153.3
[M]+ 255.02533142 158.0
[M]- 255.02642858 158.0
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.