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]+ 286.082226 160.3
[M+Na]+ 308.064168 167.0
[M-H]- 284.067674 162.9
[M+NH4]+ 303.108773 171.7
[M+K]+ 324.038108 157.7
[M+H-H2O]+ 268.072210 156.0
[M+HCOO]- 330.073151 177.4
[M+CH3COO]- 344.088801 190.2
[M+Na-2H]- 306.049616 167.9
[M]+ 285.07440142 155.0
[M]- 285.07549858 155.0
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.