CID 75525682

2,2-dimethylpent-4-ynoyl chloride

Structural Information

Molecular Formula
C7H9ClO
SMILES
CC(C)(CC#C)C(=O)Cl
InChI
InChI=1S/C7H9ClO/c1-4-5-7(2,3)6(8)9/h1H,5H2,2-3H3
InChIKey
RBNNFEXMRCJUNW-UHFFFAOYSA-N
Compound name
2,2-dimethylpent-4-ynoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

144.0342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.041476 128.9
[M+Na]+ 167.023418 139.6
[M-H]- 143.026924 129.2
[M+NH4]+ 162.068023 149.2
[M+K]+ 182.997358 136.4
[M+H-H2O]+ 127.031460 120.2
[M+HCOO]- 189.032401 141.1
[M+CH3COO]- 203.048051 183.5
[M+Na-2H]- 165.008866 133.9
[M]+ 144.03365142 126.0
[M]- 144.03474858 126.0
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