CID 12155511

123523-58-0

Structural Information

Molecular Formula
C6H7NO
SMILES
C=CC(=O)NCC#C
InChI
InChI=1S/C6H7NO/c1-3-5-7-6(8)4-2/h1,4H,2,5H2,(H,7,8)
InChIKey
YGMMGFRCYBLJST-UHFFFAOYSA-N
Compound name
N-prop-2-ynylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

138
Patents

109.052765 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 122.6
[M+Na]+ 132.04198 131.7
[M-H]- 108.04549 122.5
[M+NH4]+ 127.08659 142.7
[M+K]+ 148.01592 130.1
[M+H-H2O]+ 92.050025 112.1
[M+HCOO]- 154.05097 141.3
[M+CH3COO]- 168.06662 179.8
[M+Na-2H]- 130.02743 127.9
[M]+ 109.05222 116.6
[M]- 109.05331 116.6
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