CID 10454092

1092502-33-4

Structural Information

Molecular Formula
C18H13ClF3N5O
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC=C(C(=N2)C(F)(F)F)C(=O)NCC3=CC=NC=C3
InChI
InChI=1S/C18H13ClF3N5O/c19-12-2-1-3-13(8-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-4-6-23-7-5-11/h1-8,10H,9H2,(H,24,28)(H,25,26,27)
InChIKey
HLCPJLIYGNWTAI-UHFFFAOYSA-N
Compound name
2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

66
Patents

407.07608 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08336 184.5
[M+Na]+ 430.06530 195.7
[M+NH4]+ 425.10990 188.2
[M+K]+ 446.03924 189.6
[M-H]- 406.06880 184.8
[M+Na-2H]- 428.05075 192.6
[M]+ 407.07553 186.1
[M]- 407.07663 186.1
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