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]+ 353.16216 183.7
[M+Na]+ 375.14410 190.9
[M-H]- 351.14760 193.0
[M+NH4]+ 370.18870 201.6
[M+K]+ 391.11804 182.0
[M+H-H2O]+ 335.15214 179.4
[M+HCOO]- 397.15308 205.4
[M+CH3COO]- 411.16873 210.1
[M+Na-2H]- 373.12955 190.1
[M]+ 352.15433 186.5
[M]- 352.15543 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.