CID 13854

1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C5H5NO
SMILES
C1=CNC(=C1)C=O
InChI
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChIKey
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Compound name
1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

93
References

9232
Patents

95.03712 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.044396 114.7
[M+Na]+ 118.02634 123.6
[M-H]- 94.029844 115.9
[M+NH4]+ 113.07094 137.8
[M+K]+ 134.00028 122.0
[M+H-H2O]+ 78.034380 109.3
[M+HCOO]- 140.03532 139.0
[M+CH3COO]- 154.05097 160.4
[M+Na-2H]- 116.01179 122.3
[M]+ 95.036571 113.2
[M]- 95.037669 113.2
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