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

55
References

240
Patents

271.0921 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09938 159.0
[M+Na]+ 294.08132 168.7
[M-H]- 270.08482 161.5
[M+NH4]+ 289.12592 173.3
[M+K]+ 310.05526 162.0
[M+H-H2O]+ 254.08936 147.5
[M+HCOO]- 316.09030 178.9
[M+CH3COO]- 330.10595 170.1
[M+Na-2H]- 292.06677 166.8
[M]+ 271.09155 156.5
[M]- 271.09265 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.