CID 39158

42223-05-2

Structural Information

Molecular Formula
C21H21ClNO4
SMILES
C[N+](C)(C)CC(=O)OCC1(C(=O)C2=C(C1=O)C=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C21H21ClNO4/c1-23(2,3)12-18(24)27-13-21(14-7-5-4-6-8-14)19(25)16-10-9-15(22)11-17(16)20(21)26/h4-11H,12-13H2,1-3H3/q+1
InChIKey
WMRXHRSKOKVYAO-UHFFFAOYSA-N
Compound name
[2-[(5-chloro-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

386.1159 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12318 186.0
[M+Na]+ 409.10512 200.9
[M+NH4]+ 404.14972 195.9
[M+K]+ 425.07906 194.1
[M-H]- 385.10862 191.2
[M+Na-2H]- 407.09057 194.5
[M]+ 386.11535 190.5
[M]- 386.11645 190.5
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.