CID 457419

4-pyrrol-1-yliminocyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1=CN(C=C1)N=C2C=CC(=O)C=C2
InChI
InChI=1S/C10H8N2O/c13-10-5-3-9(4-6-10)11-12-7-1-2-8-12/h1-8H
InChIKey
APCVTHZXVNEPBD-UHFFFAOYSA-N
Compound name
4-pyrrol-1-yliminocyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

172.06366 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.070936 133.4
[M+Na]+ 195.052878 141.8
[M-H]- 171.056384 140.4
[M+NH4]+ 190.097483 154.3
[M+K]+ 211.026818 139.3
[M+H-H2O]+ 155.060920 125.8
[M+HCOO]- 217.061861 160.4
[M+CH3COO]- 231.077511 181.1
[M+Na-2H]- 193.038326 140.3
[M]+ 172.06311142 132.4
[M]- 172.06420858 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