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

2
Patents

160.06549 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.072766 134.4
[M+Na]+ 183.054708 144.3
[M-H]- 159.058214 133.2
[M+NH4]+ 178.099313 153.6
[M+K]+ 199.028648 140.3
[M+H-H2O]+ 143.062750 125.7
[M+HCOO]- 205.063691 145.7
[M+CH3COO]- 219.079341 183.9
[M+Na-2H]- 181.040156 139.6
[M]+ 160.06494142 131.3
[M]- 160.06603858 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