CID 108046

Bmy-14802

Structural Information

Molecular Formula
C18H22F2N4O
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F
InChI
InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
InChIKey
ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

91
References

286
Patents

348.17618 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.183456 184.6
[M+Na]+ 371.165398 189.7
[M-H]- 347.168904 183.7
[M+NH4]+ 366.210003 190.7
[M+K]+ 387.139338 182.7
[M+H-H2O]+ 331.173440 170.5
[M+HCOO]- 393.174381 194.5
[M+CH3COO]- 407.190031 191.0
[M+Na-2H]- 369.150846 184.9
[M]+ 348.17563142 178.0
[M]- 348.17672858 178.0
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