CID 49771994

4-(4-methoxyanilino)-3-[(e)-pyrimidin-2-yliminomethyl]chromen-2-one

Structural Information

Molecular Formula
C21H16N4O3
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)/C=N/C4=NC=CC=N4
InChI
InChI=1S/C21H16N4O3/c1-27-15-9-7-14(8-10-15)25-19-16-5-2-3-6-18(16)28-20(26)17(19)13-24-21-22-11-4-12-23-21/h2-13,25H,1H3/b24-13+
InChIKey
QECIPXYRRXVHRK-ZMOGYAJESA-N
Compound name
4-(4-methoxyanilino)-3-[(E)-pyrimidin-2-yliminomethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.12225 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12953 188.7
[M+Na]+ 395.11147 197.5
[M-H]- 371.11497 198.9
[M+NH4]+ 390.15607 197.1
[M+K]+ 411.08541 192.7
[M+H-H2O]+ 355.11951 176.0
[M+HCOO]- 417.12045 212.1
[M+CH3COO]- 431.13610 199.1
[M+Na-2H]- 393.09692 197.5
[M]+ 372.12170 192.2
[M]- 372.12280 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

patents stripe