CID 393052

Nsc694336

Structural Information

Molecular Formula
C21H23N3O5
SMILES
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CO4)OC
InChI
InChI=1S/C21H23N3O5/c1-27-17-6-3-14(11-19(17)28-2)21(26)24-9-7-23(8-10-24)15-4-5-16-18(12-15)29-13-20(25)22-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25)
InChIKey
QRLZVRPHUMJNBF-UHFFFAOYSA-N
Compound name
7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.16376 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17104 196.2
[M+Na]+ 420.15298 200.9
[M-H]- 396.15648 200.9
[M+NH4]+ 415.19758 201.0
[M+K]+ 436.12692 197.3
[M+H-H2O]+ 380.16102 183.9
[M+HCOO]- 442.16196 205.4
[M+CH3COO]- 456.17761 202.9
[M+Na-2H]- 418.13843 196.4
[M]+ 397.16321 193.6
[M]- 397.16431 193.6
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.