CID 3021387

Brn 4559910

Structural Information

Molecular Formula
C18H13F3N2OS
SMILES
C1=CC=C(C=C1)CSC2=NC=CC(=O)N2C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C18H13F3N2OS/c19-18(20,21)14-8-4-5-9-15(14)23-16(24)10-11-22-17(23)25-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKey
KBFOUHKBHFUBDW-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-[2-(trifluoromethyl)phenyl]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.07007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07735 180.5
[M+Na]+ 385.05929 190.8
[M-H]- 361.06279 184.1
[M+NH4]+ 380.10389 190.8
[M+K]+ 401.03323 182.7
[M+H-H2O]+ 345.06733 168.0
[M+HCOO]- 407.06827 192.8
[M+CH3COO]- 421.08392 190.0
[M+Na-2H]- 383.04474 182.8
[M]+ 362.06952 179.6
[M]- 362.07062 179.6
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.