CID 132427831

2138166-16-0

Structural Information

Molecular Formula
C10H8BrNO4
SMILES
C1COC2=C(C=C(C=C2Br)C(=O)O)C(=O)N1
InChI
InChI=1S/C10H8BrNO4/c11-7-4-5(10(14)15)3-6-8(7)16-2-1-12-9(6)13/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKey
UHGGLIKPXDQJTP-UHFFFAOYSA-N
Compound name
9-bromo-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.96368 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.970956 146.5
[M+Na]+ 307.952898 155.6
[M-H]- 283.956404 151.5
[M+NH4]+ 302.997503 162.1
[M+K]+ 323.926838 150.3
[M+H-H2O]+ 267.960940 146.6
[M+HCOO]- 329.961881 160.2
[M+CH3COO]- 343.977531 192.6
[M+Na-2H]- 305.938346 152.7
[M]+ 284.96313142 159.8
[M]- 284.96422858 159.8
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.