CID 43153528

2-[(2-aminoethyl)amino]-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C10H10F3N3
SMILES
C1=CC(=C(C=C1C(F)(F)F)C#N)NCCN
InChI
InChI=1S/C10H10F3N3/c11-10(12,13)8-1-2-9(16-4-3-14)7(5-8)6-15/h1-2,5,16H,3-4,14H2
InChIKey
FLUUYPQJKZRYKD-UHFFFAOYSA-N
Compound name
2-(2-aminoethylamino)-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.08269 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08997 147.1
[M+Na]+ 252.07191 156.2
[M-H]- 228.07541 146.2
[M+NH4]+ 247.11651 162.6
[M+K]+ 268.04585 152.7
[M+H-H2O]+ 212.07995 132.3
[M+HCOO]- 274.08089 164.5
[M+CH3COO]- 288.09654 205.8
[M+Na-2H]- 250.05736 151.1
[M]+ 229.08214 136.7
[M]- 229.08324 136.7
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.