CID 135402743

Thio-dabo 3w

Structural Information

Molecular Formula
C18H20F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)C(C)C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H20F2N2OS/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(23)22-18(21-16)24-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,21,22,23)
InChIKey
UBGUQYHIHIWAKK-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

24
Patents

350.12643 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13371 179.1
[M+Na]+ 373.11565 187.8
[M-H]- 349.11915 182.8
[M+NH4]+ 368.16025 191.6
[M+K]+ 389.08959 180.5
[M+H-H2O]+ 333.12369 169.1
[M+HCOO]- 395.12463 189.7
[M+CH3COO]- 409.14028 188.5
[M+Na-2H]- 371.10110 173.8
[M]+ 350.12588 176.8
[M]- 350.12698 176.8
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