CID 16660135

Fitm

Structural Information

Molecular Formula
C18H18FN5OS
SMILES
CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
InChIKey
WIVGIKIKQHUFOD-UHFFFAOYSA-N
Compound name
4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

68
Patents

371.1216 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12888 182.5
[M+Na]+ 394.11082 193.8
[M+NH4]+ 389.15542 188.4
[M+K]+ 410.08476 188.1
[M-H]- 370.11432 186.3
[M+Na-2H]- 392.09627 190.6
[M]+ 371.12105 185.4
[M]- 371.12215 185.4
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