CID 24845551

Ahr 389

Structural Information

Molecular Formula
C20H22NO3
SMILES
C[N+]1(CCC(C1)OC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)C
InChI
InChI=1S/C20H22NO3/c1-21(2)12-11-14(13-21)23-20(22)19-15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)19/h3-10,14,19H,11-13H2,1-2H3/q+1
InChIKey
WUHCMHQLHPZZQB-UHFFFAOYSA-N
Compound name
(1,1-dimethylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.15997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16725 177.8
[M+Na]+ 347.14919 184.6
[M-H]- 323.15269 185.3
[M+NH4]+ 342.19379 194.6
[M+K]+ 363.12313 175.5
[M+H-H2O]+ 307.15723 171.9
[M+HCOO]- 369.15817 192.9
[M+CH3COO]- 383.17382 200.7
[M+Na-2H]- 345.13464 183.2
[M]+ 324.15942 176.4
[M]- 324.16052 176.4
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.