CID 132354029

2138078-96-1

Structural Information

Molecular Formula
C15H18BrNO5
SMILES
CC(C)(C)OC(=O)N1CCOC2=C(C1)C=C(C=C2C(=O)O)Br
InChI
InChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-4-5-21-12-9(8-17)6-10(16)7-11(12)13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKey
DGOFSTDOTPEOHE-UHFFFAOYSA-N
Compound name
7-bromo-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.03683 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04411 169.6
[M+Na]+ 394.02605 177.3
[M-H]- 370.02955 175.5
[M+NH4]+ 389.07065 182.9
[M+K]+ 409.99999 173.5
[M+H-H2O]+ 354.03409 169.4
[M+HCOO]- 416.03503 181.1
[M+CH3COO]- 430.05068 209.2
[M+Na-2H]- 392.01150 173.9
[M]+ 371.03628 186.2
[M]- 371.03738 186.2
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.