CID 3062972

2(3h)-benzoxazolone, 6-(4-methoxybenzoyl)-3-(1-piperidinylmethyl)-

Structural Information

Molecular Formula
C21H22N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CN4CCCCC4
InChI
InChI=1S/C21H22N2O4/c1-26-17-8-5-15(6-9-17)20(24)16-7-10-18-19(13-16)27-21(25)23(18)14-22-11-3-2-4-12-22/h5-10,13H,2-4,11-12,14H2,1H3
InChIKey
YCBWJYFWGIWRQI-UHFFFAOYSA-N
Compound name
6-(4-methoxybenzoyl)-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 185.9
[M+Na]+ 389.14718 193.3
[M-H]- 365.15068 194.5
[M+NH4]+ 384.19178 196.3
[M+K]+ 405.12112 189.6
[M+H-H2O]+ 349.15522 175.5
[M+HCOO]- 411.15616 203.1
[M+CH3COO]- 425.17181 195.9
[M+Na-2H]- 387.13263 187.1
[M]+ 366.15741 188.0
[M]- 366.15851 188.0
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.