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]+ 382.13976 187.2
[M+Na]+ 404.12170 192.4
[M-H]- 380.12520 195.8
[M+NH4]+ 399.16630 195.6
[M+K]+ 420.09564 184.8
[M+H-H2O]+ 364.12974 181.0
[M+HCOO]- 426.13068 205.3
[M+CH3COO]- 440.14633 211.7
[M+Na-2H]- 402.10715 191.4
[M]+ 381.13193 185.9
[M]- 381.13303 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.