CID 3042268

N-carboxymethylsydnone benzhydryl ester

Structural Information

Molecular Formula
C17H15N2O4
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)C[N+]3=CC(=O)ON3
InChI
InChI=1S/C17H14N2O4/c20-15(11-19-12-16(21)23-18-19)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2/p+1
InChIKey
GUCWGYPYXXXJPH-UHFFFAOYSA-O
Compound name
benzhydryl 2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10318 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11046 172.5
[M+Na]+ 334.09240 178.6
[M-H]- 310.09590 179.3
[M+NH4]+ 329.13700 182.6
[M+K]+ 350.06634 170.0
[M+H-H2O]+ 294.10044 165.3
[M+HCOO]- 356.10138 191.5
[M+CH3COO]- 370.11703 191.7
[M+Na-2H]- 332.07785 178.1
[M]+ 311.10263 172.3
[M]- 311.10373 172.3
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.