CID 137951592

2219369-03-4

Structural Information

Molecular Formula
C25H20BrNO5
SMILES
C1COC2=C(CN1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C=C(C=C2Br)C(=O)O
InChI
InChI=1S/C25H20BrNO5/c26-22-12-15(24(28)29)11-16-13-27(9-10-31-23(16)22)25(30)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,11-12,21H,9-10,13-14H2,(H,28,29)
InChIKey
QTYOJFMWCPCVLR-UHFFFAOYSA-N
Compound name
9-bromo-4-(9H-fluoren-9-ylmethoxycarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0525 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.05978 211.7
[M+Na]+ 516.04172 219.7
[M-H]- 492.04522 222.1
[M+NH4]+ 511.08632 223.3
[M+K]+ 532.01566 213.6
[M+H-H2O]+ 476.04976 211.4
[M+HCOO]- 538.05070 222.5
[M+CH3COO]- 552.06635 220.9
[M+Na-2H]- 514.02717 212.4
[M]+ 493.05195 228.2
[M]- 493.05305 228.2
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.