CID 55302240

7-chloro-2-methylhept-5-yn-2-ol

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]+ 161.07277 135.0
[M+Na]+ 183.05471 145.1
[M-H]- 159.05821 133.9
[M+NH4]+ 178.09931 154.4
[M+K]+ 199.02865 141.1
[M+H-H2O]+ 143.06275 126.4
[M+HCOO]- 205.06369 146.4
[M+CH3COO]- 219.07934 182.7
[M+Na-2H]- 181.04016 140.2
[M]+ 160.06494 131.8
[M]- 160.06604 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.