CID 447958

4-(2,4-dimethyl-1,3-thiazol-5-yl)-n-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

Structural Information

Molecular Formula
C16H13F3N4S
SMILES
CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
InChIKey
MEZFDQUDLQCVNX-UHFFFAOYSA-N
Compound name
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

39
Patents

350.0813 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08858 176.8
[M+Na]+ 373.07052 188.0
[M-H]- 349.07402 180.1
[M+NH4]+ 368.11512 188.4
[M+K]+ 389.04446 180.5
[M+H-H2O]+ 333.07856 165.0
[M+HCOO]- 395.07950 190.1
[M+CH3COO]- 409.09515 186.9
[M+Na-2H]- 371.05597 177.3
[M]+ 350.08075 176.0
[M]- 350.08185 176.0
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