CID 5009757

115532-50-8

Structural Information

Molecular Formula
C25H25N2O3
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)OC
InChI
InChI=1S/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1
InChIKey
WAWRKBQQBUDAMY-UHFFFAOYSA-N
Compound name
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1783
Patents

401.18652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19380 202.2
[M+Na]+ 424.17574 208.9
[M-H]- 400.17924 214.0
[M+NH4]+ 419.22034 213.9
[M+K]+ 440.14968 201.3
[M+H-H2O]+ 384.18378 194.0
[M+HCOO]- 446.18472 223.1
[M+CH3COO]- 460.20037 230.1
[M+Na-2H]- 422.16119 207.6
[M]+ 401.18597 206.4
[M]- 401.18707 206.4
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