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 160.3
[M+Na]+ 308.06417 167.0
[M-H]- 284.06767 162.9
[M+NH4]+ 303.10877 171.7
[M+K]+ 324.03811 157.7
[M+H-H2O]+ 268.07221 156.0
[M+HCOO]- 330.07315 177.4
[M+CH3COO]- 344.08880 190.2
[M+Na-2H]- 306.04962 167.9
[M]+ 285.07440 155.0
[M]- 285.07550 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.