CID 3039112

2-trimethylammoniumacetoxymethyl-2-(4-methoxyphenyl)-indan-1,3-dione chloride

Structural Information

Molecular Formula
C22H24NO5
SMILES
C[N+](C)(C)CC(=O)OCC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H24NO5/c1-23(2,3)13-19(24)28-14-22(15-9-11-16(27-4)12-10-15)20(25)17-7-5-6-8-18(17)21(22)26/h5-12H,13-14H2,1-4H3/q+1
InChIKey
ZSTLVLWAQXDPTN-UHFFFAOYSA-N
Compound name
[2-[[2-(4-methoxyphenyl)-1,3-dioxoinden-2-yl]methoxy]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.16544 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17272 190.4
[M+Na]+ 405.15466 197.8
[M-H]- 381.15816 199.8
[M+NH4]+ 400.19926 207.2
[M+K]+ 421.12860 189.5
[M+H-H2O]+ 365.16270 186.1
[M+HCOO]- 427.16364 211.9
[M+CH3COO]- 441.17929 216.4
[M+Na-2H]- 403.14011 196.2
[M]+ 382.16489 195.3
[M]- 382.16599 195.3
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.