CID 51371303

Pf-4708671

Structural Information

Molecular Formula
C19H21F3N6
SMILES
CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F
InChI
InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
InChIKey
FBLPQCAQRNSVHB-UHFFFAOYSA-N
Compound name
2-[[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

27
Patents

390.17798 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.18526 196.4
[M+Na]+ 413.16720 205.2
[M-H]- 389.17070 194.1
[M+NH4]+ 408.21180 201.4
[M+K]+ 429.14114 195.6
[M+H-H2O]+ 373.17524 181.3
[M+HCOO]- 435.17618 203.2
[M+CH3COO]- 449.19183 202.2
[M+Na-2H]- 411.15265 197.1
[M]+ 390.17743 190.4
[M]- 390.17853 190.4
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