CID 2760779

306934-70-3

Structural Information

Molecular Formula

C₁₁H₁₄F₃N₃

SMILES

C1CNCCN(C1)C2=NC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C11H14F3N3/c12-11(13,14)9-2-3-10(16-8-9)17-6-1-4-15-5-7-17/h2-3,8,15H,1,4-7H2

InChIKey

IBMSHQVIAUTKDL-UHFFFAOYSA-N

Compound name

1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 245.11398 Da
Monoisotopic Mass: 1.9
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]+	246.12126	146.1
[M+Na]+	268.10320	150.9
[M-H]-	244.10670	144.1
[M+NH4]+	263.14780	157.4
[M+K]+	284.07714	150.7
[M+H-H2O]+	228.11124	134.3
[M+HCOO]-	290.11218	156.8
[M+CH3COO]-	304.12783	190.0
[M+Na-2H]-	266.08865	150.6
[M]+	245.11343	133.6
[M]-	245.11453	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe