CID 27478

Dipyrrol-2-yl ketone

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CN(C=C1)C(=O)N2C=CC=C2
InChI
InChI=1S/C9H8N2O/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H
InChIKey
AVDNGGJZZVTQNA-UHFFFAOYSA-N
Compound name
di(pyrrol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

961
Patents

160.06366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 131.0
[M+Na]+ 183.052878 140.7
[M-H]- 159.056384 136.1
[M+NH4]+ 178.097483 152.5
[M+K]+ 199.026818 138.9
[M+H-H2O]+ 143.060920 123.5
[M+HCOO]- 205.061861 156.9
[M+CH3COO]- 219.077511 145.8
[M+Na-2H]- 181.038326 136.3
[M]+ 160.06311142 132.4
[M]- 160.06420858 132.4
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

patents stripe