CID 135435150

Chembl55677

Structural Information

Molecular Formula
C17H14ClN3O2
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Cl
InChI
InChI=1S/C17H14ClN3O2/c18-14-15(20-17(19)21-16(14)22)12-6-8-13(9-7-12)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,19,20,21,22)
InChIKey
XDPVZIMIZXBCET-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-(4-phenylmethoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.07745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08473 174.3
[M+Na]+ 350.06667 184.1
[M-H]- 326.07017 180.0
[M+NH4]+ 345.11127 185.1
[M+K]+ 366.04061 176.2
[M+H-H2O]+ 310.07471 164.5
[M+HCOO]- 372.07565 191.0
[M+CH3COO]- 386.09130 184.8
[M+Na-2H]- 348.05212 178.9
[M]+ 327.07690 175.2
[M]- 327.07800 175.2
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

No patent data available for this compound.