CID 5056621

1,1'-(5,5'-methylenebis(1h-pyrrole-5,2-diyl))diethanone

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC(=O)C1=CC=C(N1)CC2=CC=C(N2)C(=O)C
InChI
InChI=1S/C13H14N2O2/c1-8(16)12-5-3-10(14-12)7-11-4-6-13(15-11)9(2)17/h3-6,14-15H,7H2,1-2H3
InChIKey
IVVJOABUTUNADW-UHFFFAOYSA-N
Compound name
1-[5-[(5-acetyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 152.0
[M+Na]+ 253.09475 160.5
[M-H]- 229.09825 154.6
[M+NH4]+ 248.13935 169.5
[M+K]+ 269.06869 156.3
[M+H-H2O]+ 213.10279 144.9
[M+HCOO]- 275.10373 172.9
[M+CH3COO]- 289.11938 185.7
[M+Na-2H]- 251.08020 151.7
[M]+ 230.10498 152.1
[M]- 230.10608 152.1
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.