CID 3078213

Brn 6000580

Structural Information

Molecular Formula
C18H15F3N2OS
SMILES
CC1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C18H15F3N2OS/c1-9-5-6-13-12(7-9)14-16(24)22-15(23-17(14)25-13)10-3-2-4-11(8-10)18(19,20)21/h2-4,8-9H,5-7H2,1H3,(H,22,23,24)
InChIKey
CPXLNQHZRLSCOC-UHFFFAOYSA-N
Compound name
6-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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09300 181.4
[M+Na]+ 387.07494 193.3
[M-H]- 363.07844 183.0
[M+NH4]+ 382.11954 195.7
[M+K]+ 403.04888 184.9
[M+H-H2O]+ 347.08298 171.7
[M+HCOO]- 409.08392 190.0
[M+CH3COO]- 423.09957 191.0
[M+Na-2H]- 385.06039 182.1
[M]+ 364.08517 179.9
[M]- 364.08627 179.9
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.