CID 39160

42223-06-3

Structural Information

Molecular Formula
C21H22NO4
SMILES
C[N+](C)(C)CC(=O)OCC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C21H22NO4/c1-22(2,3)13-18(23)26-14-21(15-9-5-4-6-10-15)19(24)16-11-7-8-12-17(16)20(21)25/h4-12H,13-14H2,1-3H3/q+1
InChIKey
BQICTOLURDDIHU-UHFFFAOYSA-N
Compound name
[2-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.15488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.162156 183.7
[M+Na]+ 375.144098 190.9
[M-H]- 351.147604 193.0
[M+NH4]+ 370.188703 201.6
[M+K]+ 391.118038 182.0
[M+H-H2O]+ 335.152140 179.4
[M+HCOO]- 397.153081 205.4
[M+CH3COO]- 411.168731 210.1
[M+Na-2H]- 373.129546 190.1
[M]+ 352.15433142 186.5
[M]- 352.15542858 186.5
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.