CID 495304

Nsc649442

Structural Information

Molecular Formula
C21H22NO3
SMILES
C=CCOC(=O)CC[N+]1=CCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H22NO3/c1-2-17-24-20(23)13-15-22-16-14-21(25-22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,16H,1,13-15,17H2/q+1
InChIKey
DJJHTELNQHAMAV-UHFFFAOYSA-N
Compound name
prop-2-enyl 3-(5,5-diphenyl-4H-1,2-oxazol-2-ium-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.15997 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16725 185.4
[M+Na]+ 359.14919 190.9
[M-H]- 335.15269 194.1
[M+NH4]+ 354.19379 198.8
[M+K]+ 375.12313 181.8
[M+H-H2O]+ 319.15723 178.6
[M+HCOO]- 381.15817 205.4
[M+CH3COO]- 395.17382 200.2
[M+Na-2H]- 357.13464 190.2
[M]+ 336.15942 186.1
[M]- 336.16052 186.1
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.