CID 203334

3-chloro-3-methyl-1-pentyne

Structural Information

Molecular Formula
C6H9Cl
SMILES
CCC(C)(C#C)Cl
InChI
InChI=1S/C6H9Cl/c1-4-6(3,7)5-2/h1H,5H2,2-3H3
InChIKey
WTNNDYSRQSOJKB-UHFFFAOYSA-N
Compound name
3-chloro-3-methylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

116.039276 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.04655 122.4
[M+Na]+ 139.02849 133.4
[M-H]- 115.03200 122.7
[M+NH4]+ 134.07310 143.8
[M+K]+ 155.00243 130.2
[M+H-H2O]+ 99.036536 113.9
[M+HCOO]- 161.03748 135.3
[M+CH3COO]- 175.05313 179.3
[M+Na-2H]- 137.01394 129.1
[M]+ 116.03873 119.0
[M]- 116.03982 119.0
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