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]+ 231.112806 152.0
[M+Na]+ 253.094748 160.5
[M-H]- 229.098254 154.6
[M+NH4]+ 248.139353 169.5
[M+K]+ 269.068688 156.3
[M+H-H2O]+ 213.102790 144.9
[M+HCOO]- 275.103731 172.9
[M+CH3COO]- 289.119381 185.7
[M+Na-2H]- 251.080196 151.7
[M]+ 230.10498142 152.1
[M]- 230.10607858 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.