CID 11742411

Dir26v4txj

Structural Information

Molecular Formula
C23H25FN2O4
SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)O
InChI
InChI=1S/C23H25FN2O4/c1-15(27)17-3-6-21(20(28)13-17)29-12-2-9-26-10-7-16(8-11-26)23-19-5-4-18(24)14-22(19)30-25-23/h3-6,13-14,16,28H,2,7-12H2,1H3
InChIKey
JRAOALKNNYGKLE-UHFFFAOYSA-N
Compound name
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-hydroxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

211
Patents

412.17984 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18712 199.2
[M+Na]+ 435.16906 205.9
[M-H]- 411.17256 205.1
[M+NH4]+ 430.21366 207.3
[M+K]+ 451.14300 201.1
[M+H-H2O]+ 395.17710 187.9
[M+HCOO]- 457.17804 213.0
[M+CH3COO]- 471.19369 207.4
[M+Na-2H]- 433.15451 197.7
[M]+ 412.17929 200.4
[M]- 412.18039 200.4
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