CID 52708

1-(1-ethynylcyclohexyloxy)-2,2,2-tribromoethanol

Structural Information

Molecular Formula
C10H13Br3O2
SMILES
C#CC1(CCCCC1)OC(C(Br)(Br)Br)O
InChI
InChI=1S/C10H13Br3O2/c1-2-9(6-4-3-5-7-9)15-8(14)10(11,12)13/h1,8,14H,3-7H2
InChIKey
PWBQCIQMIJWXSC-UHFFFAOYSA-N
Compound name
2,2,2-tribromo-1-(1-ethynylcyclohexyl)oxyethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.84656 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.85384 142.4
[M+Na]+ 424.83578 150.5
[M-H]- 400.83928 143.4
[M+NH4]+ 419.88038 155.2
[M+K]+ 440.80972 134.4
[M+H-H2O]+ 384.84382 153.3
[M+HCOO]- 446.84476 150.3
[M+CH3COO]- 460.86041 224.9
[M+Na-2H]- 422.82123 146.8
[M]+ 401.84601 174.2
[M]- 401.84711 174.2
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.