CID 65813889

2126177-64-6

Structural Information

Molecular Formula
C9H9BrClNO
SMILES
C1COC2=C(CN1)C=C(C=C2Cl)Br
InChI
InChI=1S/C9H9BrClNO/c10-7-3-6-5-12-1-2-13-9(6)8(11)4-7/h3-4,12H,1-2,5H2
InChIKey
UETZYHNLCRUGLE-UHFFFAOYSA-N
Compound name
7-bromo-9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

260.9556 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.96288 142.1
[M+Na]+ 283.94482 153.3
[M-H]- 259.94832 147.9
[M+NH4]+ 278.98942 160.5
[M+K]+ 299.91876 145.7
[M+H-H2O]+ 243.95286 142.7
[M+HCOO]- 305.95380 153.6
[M+CH3COO]- 319.96945 155.8
[M+Na-2H]- 281.93027 150.6
[M]+ 260.95505 156.1
[M]- 260.95615 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

patents stripe