CID 16228001

930396-05-7

Structural Information

Molecular Formula

C₁₃H₁₅FN₄

SMILES

C1CCC2=NN=C(N2CC1)C3=CC(=C(C=C3)F)N

InChI

InChI=1S/C13H15FN4/c14-10-6-5-9(8-11(10)15)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2

InChIKey

RRXQJLGCKJJLNO-UHFFFAOYSA-N

Compound name

2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.12808 Da
Monoisotopic Mass: 1.6
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]+	247.135356	152.9
[M+Na]+	269.117298	160.5
[M-H]-	245.120804	156.4
[M+NH4]+	264.161903	167.8
[M+K]+	285.091238	159.2
[M+H-H2O]+	229.125340	142.3
[M+HCOO]-	291.126281	170.4
[M+CH3COO]-	305.141931	163.6
[M+Na-2H]-	267.102746	156.3
[M]+	246.12753142	145.8
[M]-	246.12862858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.