CID 11948146

Schembl12155636

Structural Information

Molecular Formula
C21H18N4O2
SMILES
CC1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)CNC4=NC=CC=N4
InChI
InChI=1S/C21H18N4O2/c1-14-7-9-15(10-8-14)25-19-16-5-2-3-6-18(16)27-20(26)17(19)13-24-21-22-11-4-12-23-21/h2-12,25H,13H2,1H3,(H,22,23,24)
InChIKey
RURJDHJXQHXEDB-UHFFFAOYSA-N
Compound name
4-(4-methylanilino)-3-[(pyrimidin-2-ylamino)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

358.14297 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 186.0
[M+Na]+ 381.13219 194.4
[M-H]- 357.13569 194.8
[M+NH4]+ 376.17679 194.5
[M+K]+ 397.10613 188.6
[M+H-H2O]+ 341.14023 173.9
[M+HCOO]- 403.14117 207.6
[M+CH3COO]- 417.15682 196.0
[M+Na-2H]- 379.11764 194.5
[M]+ 358.14242 187.3
[M]- 358.14352 187.3
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