CID 55303406

3-(chloromethyl)hept-1-yn-3-ol

Structural Information

Molecular Formula
C8H13ClO
SMILES
CCCCC(CCl)(C#C)O
InChI
InChI=1S/C8H13ClO/c1-3-5-6-8(10,4-2)7-9/h2,10H,3,5-7H2,1H3
InChIKey
XEALFIPMTNLHDK-UHFFFAOYSA-N
Compound name
3-(chloromethyl)hept-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.06549 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07277 134.4
[M+Na]+ 183.05471 144.3
[M-H]- 159.05821 133.2
[M+NH4]+ 178.09931 153.6
[M+K]+ 199.02865 140.3
[M+H-H2O]+ 143.06275 125.7
[M+HCOO]- 205.06369 145.7
[M+CH3COO]- 219.07934 183.9
[M+Na-2H]- 181.04016 139.6
[M]+ 160.06494 131.3
[M]- 160.06604 131.3
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