CID 3041523

Benzenemethanol, 4-amino-3-chloro-alpha-((cyclobutylamino)methyl)-5-(trifluoromethyl)-, monohydrochloride

Structural Information

Molecular Formula
C13H16ClF3N2O
SMILES
C1CC(C1)NCC(C2=CC(=C(C(=C2)Cl)N)C(F)(F)F)O
InChI
InChI=1S/C13H16ClF3N2O/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8/h4-5,8,11,19-20H,1-3,6,18H2
InChIKey
QDSKWSISSMEBEV-UHFFFAOYSA-N
Compound name
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

308.09033 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09761 168.4
[M+Na]+ 331.07955 173.9
[M-H]- 307.08305 168.9
[M+NH4]+ 326.12415 176.3
[M+K]+ 347.05349 171.3
[M+H-H2O]+ 291.08759 154.4
[M+HCOO]- 353.08853 179.6
[M+CH3COO]- 367.10418 208.9
[M+Na-2H]- 329.06500 167.8
[M]+ 308.08978 171.1
[M]- 308.09088 171.1
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