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

25
Patents

102.02363 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.030906 115.7
[M+Na]+ 125.012848 126.6
[M-H]- 101.016354 115.9
[M+NH4]+ 120.057453 137.5
[M+K]+ 140.986788 123.6
[M+H-H2O]+ 85.020890 107.0
[M+HCOO]- 147.021831 129.6
[M+CH3COO]- 161.037481 177.1
[M+Na-2H]- 122.998296 121.6
[M]+ 102.02308142 112.0
[M]- 102.02417858 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