CID 13128357

Pent-4-ynoyl chloride

Structural Information

Molecular Formula
C5H5ClO
SMILES
C#CCCC(=O)Cl
InChI
InChI=1S/C5H5ClO/c1-2-3-4-5(6)7/h1H,3-4H2
InChIKey
ASAWAIQNAGKJFT-UHFFFAOYSA-N
Compound name
pent-4-ynoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

115
Patents

116.00289 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.010166 117.8
[M+Na]+ 138.992108 128.9
[M-H]- 114.995614 118.0
[M+NH4]+ 134.036713 139.0
[M+K]+ 154.966048 125.8
[M+H-H2O]+ 99.000150 109.0
[M+HCOO]- 161.001091 132.0
[M+CH3COO]- 175.016741 177.9
[M+Na-2H]- 136.977556 123.6
[M]+ 116.00234142 114.7
[M]- 116.00343858 114.7
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