CID 165817056

6-tert-butyl-4-chloro-2-(trifluoromethyl)thieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C11H10ClF3N2S
SMILES
CC(C)(C)C1=CC2=C(S1)N=C(N=C2Cl)C(F)(F)F
InChI
InChI=1S/C11H10ClF3N2S/c1-10(2,3)6-4-5-7(12)16-9(11(13,14)15)17-8(5)18-6/h4H,1-3H3
InChIKey
ZBKDIZGKWDKSOH-UHFFFAOYSA-N
Compound name
6-tert-butyl-4-chloro-2-(trifluoromethyl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.02054 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02782 159.5
[M+Na]+ 317.00976 173.2
[M-H]- 293.01326 159.1
[M+NH4]+ 312.05436 177.8
[M+K]+ 332.98370 167.2
[M+H-H2O]+ 277.01780 151.8
[M+HCOO]- 339.01874 166.9
[M+CH3COO]- 353.03439 198.4
[M+Na-2H]- 314.99521 162.2
[M]+ 294.01999 163.0
[M]- 294.02109 163.0
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.