CID 135402791

Thio-dabo 5ss

Structural Information

Molecular Formula
C18H20F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H20F2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,21,22,23)
InChIKey
NZDLBBJYDRLQCG-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.12643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13371 179.5
[M+Na]+ 373.11565 187.4
[M-H]- 349.11915 182.3
[M+NH4]+ 368.16025 189.9
[M+K]+ 389.08959 179.2
[M+H-H2O]+ 333.12369 168.2
[M+HCOO]- 395.12463 188.7
[M+CH3COO]- 409.14028 187.9
[M+Na-2H]- 371.10110 177.0
[M]+ 350.12588 175.2
[M]- 350.12698 175.2
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.