CID 89089837

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

Structural Information

Molecular Formula
C7H2ClF3N2S
SMILES
C1=CSC2=C1C(=NC(=N2)C(F)(F)F)Cl
InChI
InChI=1S/C7H2ClF3N2S/c8-4-3-1-2-14-5(3)13-6(12-4)7(9,10)11/h1-2H
InChIKey
BGEFLISGTFHGTJ-UHFFFAOYSA-N
Compound name
4-chloro-2-(trifluoromethyl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

237.95793 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.96521 138.7
[M+Na]+ 260.94715 153.1
[M-H]- 236.95065 138.2
[M+NH4]+ 255.99175 158.8
[M+K]+ 276.92109 147.4
[M+H-H2O]+ 220.95519 131.0
[M+HCOO]- 282.95613 149.0
[M+CH3COO]- 296.97178 152.2
[M+Na-2H]- 258.93260 143.2
[M]+ 237.95738 141.2
[M]- 237.95848 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe