CID 10534801

4-chlorobut-2-yn-1-yl acetate

Structural Information

Molecular Formula
C6H7ClO2
SMILES
CC(=O)OCC#CCCl
InChI
InChI=1S/C6H7ClO2/c1-6(8)9-5-3-2-4-7/h4-5H2,1H3
InChIKey
HRWWMYRTNPCIQO-UHFFFAOYSA-N
Compound name
4-chlorobut-2-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

146.01346 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.02074 124.8
[M+Na]+ 169.00268 135.7
[M-H]- 145.00618 124.9
[M+NH4]+ 164.04728 145.1
[M+K]+ 184.97662 132.8
[M+H-H2O]+ 129.01072 115.7
[M+HCOO]- 191.01166 139.0
[M+CH3COO]- 205.02731 180.5
[M+Na-2H]- 166.98813 130.1
[M]+ 146.01291 123.1
[M]- 146.01401 123.1
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