CID 70679

3-chloro-3-methyl-1-butyne

Structural Information

Molecular Formula
C5H7Cl
SMILES
CC(C)(C#C)Cl
InChI
InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3
InChIKey
QSILYWCNPOLKPN-UHFFFAOYSA-N
Compound name
3-chloro-3-methylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1479
Patents

102.02363 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.03091 118.3
[M+Na]+ 125.01285 129.7
[M-H]- 101.01635 118.8
[M+NH4]+ 120.05745 140.2
[M+K]+ 140.98679 126.7
[M+H-H2O]+ 85.020890 110.0
[M+HCOO]- 147.02183 131.5
[M+CH3COO]- 161.03748 176.6
[M+Na-2H]- 122.99830 125.5
[M]+ 102.02308 114.6
[M]- 102.02418 114.6
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

No patent data available for this compound.