CID 3062970

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

Structural Information

Molecular Formula
C20H19N3O5
SMILES
C1CCN(CC1)CN2C3=C(C=C(C=C3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C20H19N3O5/c24-19(14-4-7-16(8-5-14)23(26)27)15-6-9-17-18(12-15)28-20(25)22(17)13-21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13H2
InChIKey
CPQVTWKYWCJRNK-UHFFFAOYSA-N
Compound name
6-(4-nitrobenzoyl)-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.13248 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.139756 187.2
[M+Na]+ 404.121698 192.4
[M-H]- 380.125204 195.8
[M+NH4]+ 399.166303 195.6
[M+K]+ 420.095638 184.8
[M+H-H2O]+ 364.129740 181.0
[M+HCOO]- 426.130681 205.3
[M+CH3COO]- 440.146331 211.7
[M+Na-2H]- 402.107146 191.4
[M]+ 381.13193142 185.9
[M]- 381.13302858 185.9
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.