CID 57900458

1189817-30-8

Structural Information

Molecular Formula
C10H8Br2O2
SMILES
C1COC2=C(C=C(C=C2)Br)C(=O)C1Br
InChI
InChI=1S/C10H8Br2O2/c11-6-1-2-9-7(5-6)10(13)8(12)3-4-14-9/h1-2,5,8H,3-4H2
InChIKey
ISQJJKIRKHUOOI-UHFFFAOYSA-N
Compound name
4,7-dibromo-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

317.8891 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.89638 141.8
[M+Na]+ 340.87832 151.0
[M-H]- 316.88182 150.3
[M+NH4]+ 335.92292 159.2
[M+K]+ 356.85226 141.2
[M+H-H2O]+ 300.88636 150.7
[M+HCOO]- 362.88730 155.1
[M+CH3COO]- 376.90295 155.3
[M+Na-2H]- 338.86377 149.2
[M]+ 317.88855 171.5
[M]- 317.88965 171.5
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