CID 51037431

Spautin-1

Structural Information

Molecular Formula

C₁₅H₁₁F₂N₃

SMILES

C1=CC(=CC=C1CNC2=NC=NC3=C2C=C(C=C3)F)F

InChI

InChI=1S/C15H11F2N3/c16-11-3-1-10(2-4-11)8-18-15-13-7-12(17)5-6-14(13)19-9-20-15/h1-7,9H,8H2,(H,18,19,20)

InChIKey

AWIVHRPYFSSVOG-UHFFFAOYSA-N

Compound name

6-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 56
References: 296
Patents: 271.0921 Da
Monoisotopic Mass: 3.6
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]+	272.09938	158.9
[M+Na]+	294.08132	173.4
[M+NH4]+	289.12592	166.5
[M+K]+	310.05526	164.8
[M-H]-	270.08482	161.4
[M+Na-2H]-	292.06677	167.9
[M]+	271.09155	161.6
[M]-	271.09265	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe