CID 3078211

Brn 5995883

Structural Information

Molecular Formula
C17H13F3N2OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C17H13F3N2OS/c18-17(19,20)10-5-3-4-9(8-10)14-21-15(23)13-11-6-1-2-7-12(11)24-16(13)22-14/h3-5,8H,1-2,6-7H2,(H,21,22,23)
InChIKey
PQECOCLDYWHRFY-UHFFFAOYSA-N
Compound name
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

350.07007 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07735 176.2
[M+Na]+ 373.05929 187.8
[M-H]- 349.06279 177.6
[M+NH4]+ 368.10389 190.8
[M+K]+ 389.03323 179.6
[M+H-H2O]+ 333.06733 166.5
[M+HCOO]- 395.06827 185.2
[M+CH3COO]- 409.08392 186.0
[M+Na-2H]- 371.04474 178.1
[M]+ 350.06952 174.0
[M]- 350.07062 174.0
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.