CID 132372754

2172033-34-8

Structural Information

Molecular Formula
C11H12BrNO3
SMILES
COC(=O)C1=CC2=C(C(=C1)Br)OCCNC2
InChI
InChI=1S/C11H12BrNO3/c1-15-11(14)7-4-8-6-13-2-3-16-10(8)9(12)5-7/h4-5,13H,2-3,6H2,1H3
InChIKey
GSFCMWQNWDFOOO-UHFFFAOYSA-N
Compound name
methyl 9-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.00006 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.00734 149.5
[M+Na]+ 307.98928 158.0
[M-H]- 283.99278 155.4
[M+NH4]+ 303.03388 165.8
[M+K]+ 323.96322 152.9
[M+H-H2O]+ 267.99732 149.5
[M+HCOO]- 329.99826 164.1
[M+CH3COO]- 344.01391 194.4
[M+Na-2H]- 305.97473 156.2
[M]+ 284.99951 163.8
[M]- 285.00061 163.8
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.