CID 137928467

1344158-51-5

Structural Information

Molecular Formula
C25H20BrNO4
SMILES
C1CN(C(C2=C1C=C(C=C2)Br)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H20BrNO4/c26-16-9-10-17-15(13-16)11-12-27(23(17)24(28)29)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13,22-23H,11-12,14H2,(H,28,29)
InChIKey
OPMNWYWKYAMPRA-UHFFFAOYSA-N
Compound name
6-bromo-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.05756 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.06484 210.3
[M+Na]+ 500.04678 218.6
[M-H]- 476.05028 218.7
[M+NH4]+ 495.09138 224.0
[M+K]+ 516.02072 206.8
[M+H-H2O]+ 460.05482 208.0
[M+HCOO]- 522.05576 221.5
[M+CH3COO]- 536.07141 219.5
[M+Na-2H]- 498.03223 210.6
[M]+ 477.05701 228.5
[M]- 477.05811 228.5
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.