CID 55302240

Refchem:546102

Structural Information

Molecular Formula
C8H13ClO
SMILES
CC(C)(CCC#CCCl)O
InChI
InChI=1S/C8H13ClO/c1-8(2,10)6-4-3-5-7-9/h10H,4,6-7H2,1-2H3
InChIKey
DALAHBPCOPRWOS-UHFFFAOYSA-N
Compound name
7-chloro-2-methylhept-5-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.06549 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.072766 135.0
[M+Na]+ 183.054708 145.1
[M-H]- 159.058214 133.9
[M+NH4]+ 178.099313 154.4
[M+K]+ 199.028648 141.1
[M+H-H2O]+ 143.062750 126.4
[M+HCOO]- 205.063691 146.4
[M+CH3COO]- 219.079341 182.7
[M+Na-2H]- 181.040156 140.2
[M]+ 160.06494142 131.8
[M]- 160.06603858 131.8
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.