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

1541
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

literature stripe

Patent stripe

patents stripe