CID 65814858

2680534-01-2

Structural Information

Molecular Formula
C9H9BrClNO
SMILES
C1COC2=C(CN1)C=C(C=C2Br)Cl
InChI
InChI=1S/C9H9BrClNO/c10-8-4-7(11)3-6-5-12-1-2-13-9(6)8/h3-4,12H,1-2,5H2
InChIKey
ACZNXWBEEXXPDK-UHFFFAOYSA-N
Compound name
9-bromo-7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.9556 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.962876 142.1
[M+Na]+ 283.944818 153.3
[M-H]- 259.948324 147.9
[M+NH4]+ 278.989423 160.5
[M+K]+ 299.918758 145.7
[M+H-H2O]+ 243.952860 142.7
[M+HCOO]- 305.953801 153.6
[M+CH3COO]- 319.969451 155.8
[M+Na-2H]- 281.930266 150.6
[M]+ 260.95505142 156.1
[M]- 260.95614858 156.1
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.