CID 391389

Nsc690562

Structural Information

Molecular Formula
C21H16ClNO3
SMILES
COC1=CC=C(C=C1)NCC2=C3C(=CC=C2)C(=O)C4=C(O3)C=C(C=C4)Cl
InChI
InChI=1S/C21H16ClNO3/c1-25-16-8-6-15(7-9-16)23-12-13-3-2-4-18-20(24)17-10-5-14(22)11-19(17)26-21(13)18/h2-11,23H,12H2,1H3
InChIKey
JHUYXDVAGJOEHO-UHFFFAOYSA-N
Compound name
3-chloro-5-[(4-methoxyanilino)methyl]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.08188 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08916 184.1
[M+Na]+ 388.07110 195.9
[M-H]- 364.07460 194.0
[M+NH4]+ 383.11570 198.2
[M+K]+ 404.04504 190.2
[M+H-H2O]+ 348.07914 175.3
[M+HCOO]- 410.08008 202.9
[M+CH3COO]- 424.09573 196.2
[M+Na-2H]- 386.05655 192.2
[M]+ 365.08133 192.2
[M]- 365.08243 192.2
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.