CID 2736179

81613-61-8

Structural Information

Molecular Formula
C11H6F6O
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#CCO
InChI
InChI=1S/C11H6F6O/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6,18H,3H2
InChIKey
UWJBHKXJMSHKKD-UHFFFAOYSA-N
Compound name
3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

268.0323 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.03958 148.4
[M+Na]+ 291.02152 159.4
[M-H]- 267.02502 142.6
[M+NH4]+ 286.06612 162.5
[M+K]+ 306.99546 154.3
[M+H-H2O]+ 251.02956 133.2
[M+HCOO]- 313.03050 157.0
[M+CH3COO]- 327.04615 199.5
[M+Na-2H]- 289.00697 150.7
[M]+ 268.03175 135.1
[M]- 268.03285 135.1
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