CID 3062985

2(3h)-benzoxazolone, 3-((4-methyl-1-piperidinyl)methyl)-6-(4-nitrobenzoyl)-

Structural Information

Molecular Formula
C21H21N3O5
SMILES
CC1CCN(CC1)CN2C3=C(C=C(C=C3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C21H21N3O5/c1-14-8-10-22(11-9-14)13-23-18-7-4-16(12-19(18)29-21(23)26)20(25)15-2-5-17(6-3-15)24(27)28/h2-7,12,14H,8-11,13H2,1H3
InChIKey
GJBMMCSGYDMVMX-UHFFFAOYSA-N
Compound name
3-[(4-methylpiperidin-1-yl)methyl]-6-(4-nitrobenzoyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.14813 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15541 192.5
[M+Na]+ 418.13735 198.1
[M-H]- 394.14085 201.3
[M+NH4]+ 413.18195 200.6
[M+K]+ 434.11129 190.3
[M+H-H2O]+ 378.14539 186.3
[M+HCOO]- 440.14633 210.2
[M+CH3COO]- 454.16198 215.9
[M+Na-2H]- 416.12280 195.4
[M]+ 395.14758 191.9
[M]- 395.14868 191.9
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.