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

7
Patents

133.05276 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 125.4
[M+Na]+ 156.041978 136.7
[M-H]- 132.045484 126.3
[M+NH4]+ 151.086583 145.3
[M+K]+ 172.015918 133.3
[M+H-H2O]+ 116.050020 113.2
[M+HCOO]- 178.050961 144.2
[M+CH3COO]- 192.066611 180.8
[M+Na-2H]- 154.027426 130.2
[M]+ 133.05221142 121.0
[M]- 133.05330858 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