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]+ 147.020736 124.8
[M+Na]+ 169.002678 135.7
[M-H]- 145.006184 124.9
[M+NH4]+ 164.047283 145.1
[M+K]+ 184.976618 132.8
[M+H-H2O]+ 129.010720 115.7
[M+HCOO]- 191.011661 139.0
[M+CH3COO]- 205.027311 180.5
[M+Na-2H]- 166.988126 130.1
[M]+ 146.01291142 123.1
[M]- 146.01400858 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