CID 2724957

1h-pyrrole-2,5-dicarbaldehyde

Structural Information

Molecular Formula
C6H5NO2
SMILES
C1=C(NC(=C1)C=O)C=O
InChI
InChI=1S/C6H5NO2/c8-3-5-1-2-6(4-9)7-5/h1-4,7H
InChIKey
MKVBQBLIGAFRIY-UHFFFAOYSA-N
Compound name
1H-pyrrole-2,5-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

263
Patents

123.03203 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.039306 120.6
[M+Na]+ 146.021248 130.3
[M-H]- 122.024754 122.1
[M+NH4]+ 141.065853 142.8
[M+K]+ 161.995188 128.2
[M+H-H2O]+ 106.029290 115.2
[M+HCOO]- 168.030231 144.9
[M+CH3COO]- 182.045881 165.6
[M+Na-2H]- 144.006696 126.9
[M]+ 123.03148142 120.6
[M]- 123.03257858 120.6
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