CID 54838

82211-65-2

Structural Information

Molecular Formula
C21H22FN3O3
SMILES
CC(C(=O)C1=CC2=C(C=C1)N(C(=O)O2)C)N3CCN(CC3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H22FN3O3/c1-14(20(26)15-3-8-18-19(13-15)28-21(27)23(18)2)24-9-11-25(12-10-24)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3
InChIKey
XURYNEOLLZZKGY-UHFFFAOYSA-N
Compound name
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.16452 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17180 191.3
[M+Na]+ 406.15374 199.6
[M-H]- 382.15724 197.7
[M+NH4]+ 401.19834 199.9
[M+K]+ 422.12768 194.8
[M+H-H2O]+ 366.16178 179.6
[M+HCOO]- 428.16272 204.9
[M+CH3COO]- 442.17837 200.4
[M+Na-2H]- 404.13919 189.8
[M]+ 383.16397 191.5
[M]- 383.16507 191.5
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.