CID 47003649

1,1,1-trifluoro-4-phenylbutane-2,3-diamine

Structural Information

Molecular Formula
C10H13F3N2
SMILES
C1=CC=C(C=C1)CC(C(C(F)(F)F)N)N
InChI
InChI=1S/C10H13F3N2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,14-15H2
InChIKey
QVVAVUSJVMSJQJ-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-phenylbutane-2,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10309 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11037 145.8
[M+Na]+ 241.09231 151.2
[M-H]- 217.09581 144.2
[M+NH4]+ 236.13691 162.8
[M+K]+ 257.06625 148.3
[M+H-H2O]+ 201.10035 137.0
[M+HCOO]- 263.10129 164.0
[M+CH3COO]- 277.11694 192.5
[M+Na-2H]- 239.07776 148.2
[M]+ 218.10254 137.1
[M]- 218.10364 137.1
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

No patent data available for this compound.