CID 492757

2-[1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

Structural Information

Molecular Formula
C16H17F3N4S
SMILES
CC(C1=NC=C2CCCCC2=C1)SC3=NC(=CC(=N3)N)C(F)(F)F
InChI
InChI=1S/C16H17F3N4S/c1-9(12-6-10-4-2-3-5-11(10)8-21-12)24-15-22-13(16(17,18)19)7-14(20)23-15/h6-9H,2-5H2,1H3,(H2,20,22,23)
InChIKey
MROXSAAHYIUHON-UHFFFAOYSA-N
Compound name
2-[1-(5,6,7,8-tetrahydroisoquinolin-3-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

354.1126 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11988 178.8
[M+Na]+ 377.10182 186.6
[M-H]- 353.10532 177.4
[M+NH4]+ 372.14642 188.7
[M+K]+ 393.07576 179.4
[M+H-H2O]+ 337.10986 167.0
[M+HCOO]- 399.11080 185.1
[M+CH3COO]- 413.12645 186.3
[M+Na-2H]- 375.08727 180.0
[M]+ 354.11205 173.6
[M]- 354.11315 173.6
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

patents stripe