CID 65220

Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)-, perchlorate (1:1)

Structural Information

Molecular Formula
C24H23N2O3
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3/p+1
InChIKey
ABZLKHKQJHEPAX-UHFFFAOYSA-O
Compound name
[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1076
References

64507
Patents

387.17087 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17815 196.7
[M+Na]+ 410.16009 203.3
[M-H]- 386.16359 207.3
[M+NH4]+ 405.20469 208.2
[M+K]+ 426.13403 195.2
[M+H-H2O]+ 370.16813 189.1
[M+HCOO]- 432.16907 216.5
[M+CH3COO]- 446.18472 225.5
[M+Na-2H]- 408.14554 202.4
[M]+ 387.17032 199.0
[M]- 387.17142 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe