CID 65218

3,6-diamino-9-(2-(methoxycarbonyl)phenyl)xanthylium chloride

Structural Information

Molecular Formula
C21H16N2O3
SMILES
COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N
InChI
InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3
InChIKey
FCGVBHISQBBIQF-UHFFFAOYSA-N
Compound name
methyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1820
References

20667
Patents

344.1161 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.123376 180.7
[M+Na]+ 367.105318 189.8
[M-H]- 343.108824 190.1
[M+NH4]+ 362.149923 193.9
[M+K]+ 383.079258 185.5
[M+H-H2O]+ 327.113360 171.4
[M+HCOO]- 389.114301 202.2
[M+CH3COO]- 403.129951 191.9
[M+Na-2H]- 365.090766 186.9
[M]+ 344.11555142 182.0
[M]- 344.11664858 182.0
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