CID 512923

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

Structural Information

Molecular Formula
C21H19Br2NO3
SMILES
CC(=O)OCCOCN1C(=C(C(=C1C2=CC=CC=C2)Br)Br)C3=CC=CC=C3
InChI
InChI=1S/C21H19Br2NO3/c1-15(25)27-13-12-26-14-24-20(16-8-4-2-5-9-16)18(22)19(23)21(24)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3
InChIKey
HXUZIRYHABZHOQ-UHFFFAOYSA-N
Compound name
2-[(3,4-dibromo-2,5-diphenylpyrrol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.97318 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.98046 190.1
[M+Na]+ 513.96240 199.1
[M-H]- 489.96590 200.4
[M+NH4]+ 509.00700 203.2
[M+K]+ 529.93634 184.4
[M+H-H2O]+ 473.97044 196.4
[M+HCOO]- 535.97138 204.9
[M+CH3COO]- 549.98703 229.8
[M+Na-2H]- 511.94785 191.3
[M]+ 490.97263 227.3
[M]- 490.97373 227.3
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.