CID 3042270

Brn 5412189

Structural Information

Molecular Formula
C19H17N2O5
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)COC(=O)C[N+]3=CC(=O)ON3
InChI
InChI=1S/C19H16N2O5/c22-16(13-25-17(23)11-21-12-18(24)26-20-21)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,19H,11,13H2/p+1
InChIKey
RHRIEXWLCJMYQS-UHFFFAOYSA-O
Compound name
(2-oxo-3,3-diphenylpropyl) 2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.11374 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12102 183.4
[M+Na]+ 376.10296 188.2
[M-H]- 352.10646 190.0
[M+NH4]+ 371.14756 191.5
[M+K]+ 392.07690 180.0
[M+H-H2O]+ 336.11100 175.8
[M+HCOO]- 398.11194 201.0
[M+CH3COO]- 412.12759 199.7
[M+Na-2H]- 374.08841 187.0
[M]+ 353.11319 183.9
[M]- 353.11429 183.9
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.