CID 177836

Bms-181101

Structural Information

Molecular Formula
C20H24FN5O
SMILES
COC1=CN=CN=C1N2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)F
InChI
InChI=1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3
InChIKey
NRLXAYBZNVHRFL-UHFFFAOYSA-N
Compound name
5-fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

23
Patents

369.1965 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.203776 190.7
[M+Na]+ 392.185718 198.2
[M-H]- 368.189224 191.7
[M+NH4]+ 387.230323 197.8
[M+K]+ 408.159658 189.9
[M+H-H2O]+ 352.193760 177.0
[M+HCOO]- 414.194701 202.5
[M+CH3COO]- 428.210351 197.8
[M+Na-2H]- 390.171166 191.5
[M]+ 369.19595142 188.3
[M]- 369.19704858 188.3
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