CID 13604945

104500-98-3

Structural Information

Molecular Formula
C8H7NO
SMILES
C#CCN1C=CC(=C1)C=O
InChI
InChI=1S/C8H7NO/c1-2-4-9-5-3-8(6-9)7-10/h1,3,5-7H,4H2
InChIKey
PLGVJKUMVUANRG-UHFFFAOYSA-N
Compound name
1-prop-2-ynylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

133.05276 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 125.4
[M+Na]+ 156.04198 136.7
[M-H]- 132.04548 126.3
[M+NH4]+ 151.08658 145.3
[M+K]+ 172.01592 133.3
[M+H-H2O]+ 116.05002 113.2
[M+HCOO]- 178.05096 144.2
[M+CH3COO]- 192.06661 180.8
[M+Na-2H]- 154.02743 130.2
[M]+ 133.05221 121.0
[M]- 133.05331 121.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe