CID 2782067

238403-48-0

Structural Information

Molecular Formula

C₁₀H₁₃F₃N₄

SMILES

C1CNCCN(C1)C2=NC=CC(=N2)C(F)(F)F

InChI

InChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2

InChIKey

XVAZHAVSZFQOOQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 246.10924 Da
Monoisotopic Mass: 1.3
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]+	247.11652	146.7
[M+Na]+	269.09846	152.1
[M-H]-	245.10196	143.5
[M+NH4]+	264.14306	156.7
[M+K]+	285.07240	151.8
[M+H-H2O]+	229.10650	133.6
[M+HCOO]-	291.10744	156.4
[M+CH3COO]-	305.12309	155.0
[M+Na-2H]-	267.08391	151.6
[M]+	246.10869	134.4
[M]-	246.10979	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe