CID 51371303

1255517-76-0

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

144
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.