CID 876315

Theasaponin e3

Structural Information

Molecular Formula
C14H11N3O4
SMILES
C1=CC=C(C(=C1)[C@H]2NC3=CC=CC=C3C(=O)N2O)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O4/c18-14-9-5-1-3-7-11(9)15-13(16(14)19)10-6-2-4-8-12(10)17(20)21/h1-8,13,15,19H/t13-/m0/s1
InChIKey
FNBGTIABOVYVKH-ZDUSSCGKSA-N
Compound name
(2S)-3-hydroxy-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07495 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08223 160.4
[M+Na]+ 308.06417 174.8
[M+NH4]+ 303.10877 167.1
[M+K]+ 324.03811 171.5
[M-H]- 284.06767 164.0
[M+Na-2H]- 306.04962 166.6
[M]+ 285.07440 163.2
[M]- 285.07550 163.2
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.