CID 135529705

Chembl125664

Structural Information

Molecular Formula
C15H13N3OS
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=O)N3)N
InChI
InChI=1S/C15H13N3OS/c16-13-8-14(19)18-15(17-13)20-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H3,16,17,18,19)
InChIKey
NNEYLRCRBRXTEG-UHFFFAOYSA-N
Compound name
4-amino-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

283.07794 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08522 161.2
[M+Na]+ 306.06716 171.1
[M-H]- 282.07066 164.8
[M+NH4]+ 301.11176 175.0
[M+K]+ 322.04110 163.4
[M+H-H2O]+ 266.07520 153.0
[M+HCOO]- 328.07614 176.8
[M+CH3COO]- 342.09179 172.1
[M+Na-2H]- 304.05261 166.5
[M]+ 283.07739 161.2
[M]- 283.07849 161.2
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.