CID 122163827

7-bromo-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-sulfonyl chloride

Structural Information

Molecular Formula
C9H7BrClNO4S
SMILES
C1COC2=C(C=C(C=C2S(=O)(=O)Cl)Br)C(=O)N1
InChI
InChI=1S/C9H7BrClNO4S/c10-5-3-6-8(7(4-5)17(11,14)15)16-2-1-12-9(6)13/h3-4H,1-2H2,(H,12,13)
InChIKey
RUSXBBPZCIMKCV-UHFFFAOYSA-N
Compound name
7-bromo-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-9-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.89676 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.90404 148.6
[M+Na]+ 361.88598 160.6
[M-H]- 337.88948 155.2
[M+NH4]+ 356.93058 164.6
[M+K]+ 377.85992 153.7
[M+H-H2O]+ 321.89402 149.8
[M+HCOO]- 383.89496 155.3
[M+CH3COO]- 397.91061 197.6
[M+Na-2H]- 359.87143 155.5
[M]+ 338.89621 166.3
[M]- 338.89731 166.3
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

No patent data available for this compound.