CID 165811458

2825005-07-8

Structural Information

Molecular Formula
C18H24BrNO5
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)(C(=O)O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C18H24BrNO5/c1-17(2,3)25-16(23)20-11-4-9-18(10-12-20,15(21)22)24-14-7-5-13(19)6-8-14/h5-8H,4,9-12H2,1-3H3,(H,21,22)
InChIKey
YBGPRXSUJAAOGG-UHFFFAOYSA-N
Compound name
4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.0838 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09108 180.8
[M+Na]+ 436.07302 186.2
[M-H]- 412.07652 187.4
[M+NH4]+ 431.11762 193.9
[M+K]+ 452.04696 181.5
[M+H-H2O]+ 396.08106 180.0
[M+HCOO]- 458.08200 192.4
[M+CH3COO]- 472.09765 214.1
[M+Na-2H]- 434.05847 183.4
[M]+ 413.08325 195.5
[M]- 413.08435 195.5
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

No patent data available for this compound.