CID 3008101

Amino-(4-fluorophenyl)[?]one

Structural Information

Molecular Formula
C18H14FN5OS
SMILES
C1CC2=C(C(N3C4=NC=NC(=C4SC3=N2)N)C5=CC=C(C=C5)F)C(=O)C1
InChI
InChI=1S/C18H14FN5OS/c19-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)25)23-18-24(14)17-15(26-18)16(20)21-8-22-17/h4-8,14H,1-3H2,(H2,20,21,22)
InChIKey
MMDGNRWFBHIFEF-UHFFFAOYSA-N
Compound name
15-amino-9-(4-fluorophenyl)-17-thia-2,10,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11,13,15-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.0903 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09758 182.7
[M+Na]+ 390.07952 193.9
[M-H]- 366.08302 185.5
[M+NH4]+ 385.12412 194.9
[M+K]+ 406.05346 185.7
[M+H-H2O]+ 350.08756 172.6
[M+HCOO]- 412.08850 191.2
[M+CH3COO]- 426.10415 191.6
[M+Na-2H]- 388.06497 184.3
[M]+ 367.08975 181.6
[M]- 367.09085 181.6
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

No patent data available for this compound.