CID 135511178

2-sec-butylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H17F3N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C16H17F3N2OS/c1-3-10(2)23-15-20-12(9-14(22)21-15)8-11-6-4-5-7-13(11)16(17,18)19/h4-7,9-10H,3,8H2,1-2H3,(H,20,21,22)
InChIKey
ZRHIWLNWJKBAPD-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.10138 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10866 174.9
[M+Na]+ 365.09060 183.7
[M-H]- 341.09410 173.9
[M+NH4]+ 360.13520 185.8
[M+K]+ 381.06454 176.5
[M+H-H2O]+ 325.09864 164.0
[M+HCOO]- 387.09958 184.0
[M+CH3COO]- 401.11523 207.8
[M+Na-2H]- 363.07605 174.3
[M]+ 342.10083 173.4
[M]- 342.10193 173.4
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.