CID 512927

2-[(3-bromo-2,4,5-triphenyl-1h-pyrrol-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C27H24BrNO3
SMILES
CC(=O)OCCOCN1C(=C(C(=C1C2=CC=CC=C2)Br)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H24BrNO3/c1-20(30)32-18-17-31-19-29-26(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)25(28)27(29)23-15-9-4-10-16-23/h2-16H,17-19H2,1H3
InChIKey
KHZRVEBOYIAYON-UHFFFAOYSA-N
Compound name
2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.09396 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.10124 214.8
[M+Na]+ 512.08318 223.2
[M-H]- 488.08668 227.9
[M+NH4]+ 507.12778 225.7
[M+K]+ 528.05712 210.9
[M+H-H2O]+ 472.09122 210.7
[M+HCOO]- 534.09216 233.6
[M+CH3COO]- 548.10781 225.1
[M+Na-2H]- 510.06863 214.2
[M]+ 489.09341 236.4
[M]- 489.09451 236.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.