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

296
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

literature stripe

Patent stripe

patents stripe