CID 3787794

3-(benzylamino)-1,1,1-trifluoropropan-2-ol

Structural Information

Molecular Formula
C10H12F3NO
SMILES
C1=CC=C(C=C1)CNCC(C(F)(F)F)O
InChI
InChI=1S/C10H12F3NO/c11-10(12,13)9(15)7-14-6-8-4-2-1-3-5-8/h1-5,9,14-15H,6-7H2
InChIKey
NKTRJOFXPSASPC-UHFFFAOYSA-N
Compound name
3-(benzylamino)-1,1,1-trifluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

219.0871 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09438 144.6
[M+Na]+ 242.07632 150.7
[M-H]- 218.07982 142.6
[M+NH4]+ 237.12092 161.8
[M+K]+ 258.05026 147.6
[M+H-H2O]+ 202.08436 136.2
[M+HCOO]- 264.08530 162.8
[M+CH3COO]- 278.10095 187.4
[M+Na-2H]- 240.06177 149.7
[M]+ 219.08655 138.9
[M]- 219.08765 138.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe