CID 135480658

Chembl51851

Structural Information

Molecular Formula
C14H10ClN3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=C(C(=O)NC(=N3)N)Cl
InChI
InChI=1S/C14H10ClN3O/c15-11-12(17-14(16)18-13(11)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,16,17,18,19)
InChIKey
KQTLBSJUSWCDBB-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-naphthalen-1-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

271.05124 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05852 158.8
[M+Na]+ 294.04046 170.3
[M-H]- 270.04396 162.6
[M+NH4]+ 289.08506 173.4
[M+K]+ 310.01440 162.4
[M+H-H2O]+ 254.04850 150.7
[M+HCOO]- 316.04944 174.9
[M+CH3COO]- 330.06509 170.5
[M+Na-2H]- 292.02591 165.7
[M]+ 271.05069 158.7
[M]- 271.05179 158.7
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.