CID 12415110

4-acetyl-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC(=O)C1=CNC(=C1)C=O
InChI
InChI=1S/C7H7NO2/c1-5(10)6-2-7(4-9)8-3-6/h2-4,8H,1H3
InChIKey
YTVCNLYEPORLTG-UHFFFAOYSA-N
Compound name
4-acetyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

137.04768 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 125.7
[M+Na]+ 160.03690 134.6
[M-H]- 136.04040 127.1
[M+NH4]+ 155.08150 147.2
[M+K]+ 176.01084 132.8
[M+H-H2O]+ 120.04494 120.2
[M+HCOO]- 182.04588 148.7
[M+CH3COO]- 196.06153 169.5
[M+Na-2H]- 158.02235 130.2
[M]+ 137.04713 125.4
[M]- 137.04823 125.4
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