CID 3087822

116608-84-5

Structural Information

Molecular Formula
C18H20FN5OS
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C18H20FN5OS/c1-12-16(23-11-22-12)10-26-7-6-20-18-21-9-14(17(25)24-18)8-13-2-4-15(19)5-3-13/h2-5,9,11H,6-8,10H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKey
JBXTXJLZDGSPRJ-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13727 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14455 184.5
[M+Na]+ 396.12649 193.5
[M-H]- 372.12999 185.9
[M+NH4]+ 391.17109 192.3
[M+K]+ 412.10043 184.0
[M+H-H2O]+ 356.13453 173.8
[M+HCOO]- 418.13547 197.0
[M+CH3COO]- 432.15112 192.6
[M+Na-2H]- 394.11194 183.9
[M]+ 373.13672 184.6
[M]- 373.13782 184.6
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.