CID 119056839

1820739-98-7

Structural Information

Molecular Formula
C11H12F3NO
SMILES
C1C(CO1)CC2=C(C=CC(=C2)N)C(F)(F)F
InChI
InChI=1S/C11H12F3NO/c12-11(13,14)10-2-1-9(15)4-8(10)3-7-5-16-6-7/h1-2,4,7H,3,5-6,15H2
InChIKey
YRLNIKIBRFUFGR-UHFFFAOYSA-N
Compound name
3-(oxetan-3-ylmethyl)-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.0871 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09438 147.1
[M+Na]+ 254.07632 153.7
[M-H]- 230.07982 150.1
[M+NH4]+ 249.12092 157.0
[M+K]+ 270.05026 154.6
[M+H-H2O]+ 214.08436 133.1
[M+HCOO]- 276.08530 164.2
[M+CH3COO]- 290.10095 194.9
[M+Na-2H]- 252.06177 151.3
[M]+ 231.08655 150.5
[M]- 231.08765 150.5
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.