CID 71757521

(1s)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethan-1-ol

Structural Information

Molecular Formula
C10H7F3OS
SMILES
C1=CC=C2C(=C1)C(=CS2)[C@@H](C(F)(F)F)O
InChI
InChI=1S/C10H7F3OS/c11-10(12,13)9(14)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,14H/t9-/m0/s1
InChIKey
WAYSUEKROXOKQO-VIFPVBQESA-N
Compound name
(1S)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.01697 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02425 142.7
[M+Na]+ 255.00619 153.3
[M-H]- 231.00969 143.0
[M+NH4]+ 250.05079 163.7
[M+K]+ 270.98013 148.9
[M+H-H2O]+ 215.01423 135.8
[M+HCOO]- 277.01517 156.9
[M+CH3COO]- 291.03082 184.6
[M+Na-2H]- 252.99164 145.8
[M]+ 232.01642 142.0
[M]- 232.01752 142.0
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.