CID 51547

Brn 1402709

Structural Information

Molecular Formula
C22H16BrNO3
SMILES
C1=CC=C(C=C1)C2=C(OC3=C2C=C(C=C3)Br)COC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C22H16BrNO3/c23-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)20(27-19)14-26-22(25)24-17-9-5-2-6-10-17/h1-13H,14H2,(H,24,25)
InChIKey
ZSWYSDYXNLKXTC-UHFFFAOYSA-N
Compound name
(5-bromo-3-phenyl-1-benzofuran-2-yl)methyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.03137 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.03865 195.5
[M+Na]+ 444.02059 205.8
[M-H]- 420.02409 209.1
[M+NH4]+ 439.06519 210.1
[M+K]+ 459.99453 195.0
[M+H-H2O]+ 404.02863 193.0
[M+HCOO]- 466.02957 217.2
[M+CH3COO]- 480.04522 208.1
[M+Na-2H]- 442.00604 200.5
[M]+ 421.03082 217.4
[M]- 421.03192 217.4
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.