CID 3078214

Brn 6002211

Structural Information

Molecular Formula
C18H15F3N2OS
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)NC(=N3)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C18H15F3N2OS/c1-9-5-6-12-13(7-9)25-17-14(12)16(24)22-15(23-17)10-3-2-4-11(8-10)18(19,20)21/h2-4,8-9H,5-7H2,1H3,(H,22,23,24)
InChIKey
NZFNXLJIZCCKSP-UHFFFAOYSA-N
Compound name
7-methyl-2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08572 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09300 180.8
[M+Na]+ 387.07494 192.1
[M+NH4]+ 382.11954 187.0
[M+K]+ 403.04888 185.1
[M-H]- 363.07844 179.9
[M+Na-2H]- 385.06039 184.6
[M]+ 364.08517 182.5
[M]- 364.08627 182.5
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.