CID 112625

4-chloro-3-methylbut-1-yne

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

16
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 114.3
[M+Na]+ 125.01285 126.4
[M+NH4]+ 120.05745 120.2
[M+K]+ 140.98679 117.4
[M-H]- 101.01635 107.0
[M+Na-2H]- 122.99830 117.2
[M]+ 102.02308 113.4
[M]- 102.02418 113.4
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