CID 56828170

1-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)-2,2,2-trifluoroethan-1-amine hydrochloride

Structural Information

Molecular Formula
C13H14F3N3
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)C(C(F)(F)F)N
InChI
InChI=1S/C13H14F3N3/c1-8-11(12(17)13(14,15)16)9(2)19(18-8)10-6-4-3-5-7-10/h3-7,12H,17H2,1-2H3
InChIKey
KKDFKKNWRZLSEK-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.11398 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12126 158.4
[M+Na]+ 292.10320 167.7
[M-H]- 268.10670 159.0
[M+NH4]+ 287.14780 173.9
[M+K]+ 308.07714 163.1
[M+H-H2O]+ 252.11124 148.1
[M+HCOO]- 314.11218 175.9
[M+CH3COO]- 328.12783 200.6
[M+Na-2H]- 290.08865 159.6
[M]+ 269.11343 153.9
[M]- 269.11453 153.9
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.