CID 49767416

Chembl1783718

Structural Information

Molecular Formula
C18H15F3N4O3
SMILES
COC1=CC=C(C=C1)CNC2=NC(=NC(=C2NC=O)C3=CC=CO3)C(F)(F)F
InChI
InChI=1S/C18H15F3N4O3/c1-27-12-6-4-11(5-7-12)9-22-16-15(23-10-26)14(13-3-2-8-28-13)24-17(25-16)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,26)(H,22,24,25)
InChIKey
CIPACNYUQHLDBO-UHFFFAOYSA-N
Compound name
N-[4-(furan-2-yl)-6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)pyrimidin-5-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.10962 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11690 188.0
[M+Na]+ 415.09884 196.5
[M-H]- 391.10234 192.8
[M+NH4]+ 410.14344 196.3
[M+K]+ 431.07278 192.0
[M+H-H2O]+ 375.10688 175.2
[M+HCOO]- 437.10782 207.4
[M+CH3COO]- 451.12347 223.2
[M+Na-2H]- 413.08429 191.8
[M]+ 392.10907 188.2
[M]- 392.11017 188.2
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

No patent data available for this compound.