CID 24703431

1-n-[5-(trifluoromethyl)pyridin-2-yl]benzene-1,4-diamine dihydrochloride

Structural Information

Molecular Formula
C12H10F3N3
SMILES
C1=CC(=CC=C1N)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H10F3N3/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2,(H,17,18)
InChIKey
NEVVRQKTVWEESL-UHFFFAOYSA-N
Compound name
4-N-[5-(trifluoromethyl)-2-pyridinyl]benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.08269 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08997 152.2
[M+Na]+ 276.07191 160.7
[M-H]- 252.07541 153.7
[M+NH4]+ 271.11651 167.1
[M+K]+ 292.04585 155.5
[M+H-H2O]+ 236.07995 141.7
[M+HCOO]- 298.08089 172.6
[M+CH3COO]- 312.09654 198.0
[M+Na-2H]- 274.05736 158.7
[M]+ 253.08214 145.6
[M]- 253.08324 145.6
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