CID 4066094

3-butyn-1-yl chloroformate

Structural Information

Molecular Formula
C5H5ClO2
SMILES
C#CCCOC(=O)Cl
InChI
InChI=1S/C5H5ClO2/c1-2-3-4-8-5(6)7/h1H,3-4H2
InChIKey
SFGWUXNQJVLABT-UHFFFAOYSA-N
Compound name
but-3-ynyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

131.9978 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.00508 120.1
[M+Na]+ 154.98702 131.3
[M-H]- 130.99052 120.3
[M+NH4]+ 150.03162 140.7
[M+K]+ 170.96096 128.6
[M+H-H2O]+ 114.99506 111.1
[M+HCOO]- 176.99600 134.6
[M+CH3COO]- 191.01165 179.0
[M+Na-2H]- 152.97247 125.9
[M]+ 131.99725 118.2
[M]- 131.99835 118.2
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