CID 135401050

Thio-dabo 5rr

Structural Information

Molecular Formula
C17H18F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C17H18F2N2OS/c1-10-15(9-12-13(18)7-4-8-14(12)19)20-17(21-16(10)22)23-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21,22)
InChIKey
JDNVZVKHBJZAPU-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

336.11078 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11806 174.9
[M+Na]+ 359.10000 184.5
[M-H]- 335.10350 178.7
[M+NH4]+ 354.14460 188.1
[M+K]+ 375.07394 176.8
[M+H-H2O]+ 319.10804 164.9
[M+HCOO]- 381.10898 186.9
[M+CH3COO]- 395.12463 184.8
[M+Na-2H]- 357.08545 171.0
[M]+ 336.11023 172.8
[M]- 336.11133 172.8
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