CID 5310982

2-(3-trifluoromethylphenyl)histamine

Structural Information

Molecular Formula
C12H12F3N3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NC=C(N2)CCN
InChI
InChI=1S/C12H12F3N3/c13-12(14,15)9-3-1-2-8(6-9)11-17-7-10(18-11)4-5-16/h1-3,6-7H,4-5,16H2,(H,17,18)
InChIKey
NFUYVKMAGIJYKB-UHFFFAOYSA-N
Compound name
2-[2-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

16
Patents

255.09833 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10561 153.5
[M+Na]+ 278.08755 162.2
[M-H]- 254.09105 152.4
[M+NH4]+ 273.13215 168.5
[M+K]+ 294.06149 156.4
[M+H-H2O]+ 238.09559 143.2
[M+HCOO]- 300.09653 170.9
[M+CH3COO]- 314.11218 193.1
[M+Na-2H]- 276.07300 156.7
[M]+ 255.09778 147.1
[M]- 255.09888 147.1
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