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 190.7
[M+Na]+ 409.10512 199.5
[M-H]- 385.10862 200.1
[M+NH4]+ 404.14972 208.4
[M+K]+ 425.07906 189.0
[M+H-H2O]+ 369.11316 187.3
[M+HCOO]- 431.11410 207.8
[M+CH3COO]- 445.12975 214.9
[M+Na-2H]- 407.09057 196.0
[M]+ 386.11535 196.2
[M]- 386.11645 196.2
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.