CID 9616964

478632-04-1

Structural Information

Molecular Formula

C₁₇H₁₆FN₅O

SMILES

C/C(=N\NC(=O)CCN1C2=CC=CC=C2N=N1)/C3=CC=C(C=C3)F

InChI

InChI=1S/C17H16FN5O/c1-12(13-6-8-14(18)9-7-13)19-21-17(24)10-11-23-16-5-3-2-4-15(16)20-22-23/h2-9H,10-11H2,1H3,(H,21,24)/b19-12+

InChIKey

KDJPXTUOJYNCES-XDHOZWIPSA-N

Compound name

3-(benzotriazol-1-yl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.13388 Da
Monoisotopic Mass: 2.6
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]+	326.141156	174.0
[M+Na]+	348.123098	182.2
[M-H]-	324.126604	178.2
[M+NH4]+	343.167703	186.7
[M+K]+	364.097038	176.9
[M+H-H2O]+	308.131140	162.5
[M+HCOO]-	370.132081	196.5
[M+CH3COO]-	384.147731	214.4
[M+Na-2H]-	346.108546	179.3
[M]+	325.13333142	175.6
[M]-	325.13442858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.