CID 5468550

Nsc671544

Structural Information

Molecular Formula

C₈H₆F₃N₃O

SMILES

C1=CN=CC=C1C(=O)N/N=C/C(F)(F)F

InChI

InChI=1S/C8H6F3N3O/c9-8(10,11)5-13-14-7(15)6-1-3-12-4-2-6/h1-5H,(H,14,15)/b13-5+

InChIKey

RTZXLZYMFHIQAA-WLRTZDKTSA-N

Compound name

N-[(E)-2,2,2-trifluoroethylideneamino]pyridine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 217.0463 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.05358	140.7
[M+Na]+	240.03552	148.4
[M-H]-	216.03902	140.5
[M+NH4]+	235.08012	157.7
[M+K]+	256.00946	146.2
[M+H-H2O]+	200.04356	130.9
[M+HCOO]-	262.04450	162.8
[M+CH3COO]-	276.06015	190.9
[M+Na-2H]-	238.02097	148.4
[M]+	217.04575	136.3
[M]-	217.04685	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe