CID 51356808

1259536-70-3

Structural Information

Molecular Formula
C18H11ClF3N3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=C(NN4C3=NC(=CC4=O)CCl)C(F)(F)F
InChI
InChI=1S/C18H11ClF3N3O/c19-9-11-8-14(26)25-17(23-11)15(16(24-25)18(20,21)22)13-7-3-5-10-4-1-2-6-12(10)13/h1-8,24H,9H2
InChIKey
PAIKWVVGBGIKJH-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

377.05426 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06154 184.9
[M+Na]+ 400.04348 199.0
[M-H]- 376.04698 185.6
[M+NH4]+ 395.08808 197.4
[M+K]+ 416.01742 188.9
[M+H-H2O]+ 360.05152 173.3
[M+HCOO]- 422.05246 194.7
[M+CH3COO]- 436.06811 194.7
[M+Na-2H]- 398.02893 188.9
[M]+ 377.05371 186.1
[M]- 377.05481 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