CID 112625

Chloromethyl butyne

Structural Information

Molecular Formula
C5H7Cl
SMILES
CC(CCl)C#C
InChI
InChI=1S/C5H7Cl/c1-3-5(2)4-6/h1,5H,4H2,2H3
InChIKey
UTRVPGKFJHDJKE-UHFFFAOYSA-N
Compound name
4-chloro-3-methylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

102.02363 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.03091 115.7
[M+Na]+ 125.01285 126.6
[M-H]- 101.01635 115.9
[M+NH4]+ 120.05745 137.5
[M+K]+ 140.98679 123.6
[M+H-H2O]+ 85.020890 107.0
[M+HCOO]- 147.02183 129.6
[M+CH3COO]- 161.03748 177.1
[M+Na-2H]- 122.99830 121.6
[M]+ 102.02308 112.0
[M]- 102.02418 112.0
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