CID 308585

Nsc210408

Structural Information

Molecular Formula

C₁₅H₁₃N₃S

SMILES

C1=CC=C2C=C(C=CC2=C1)CSC3=NC=CC(=N3)N

InChI

InChI=1S/C15H13N3S/c16-14-7-8-17-15(18-14)19-10-11-5-6-12-3-1-2-4-13(12)9-11/h1-9H,10H2,(H2,16,17,18)

InChIKey

BZKATHXEDHDATI-UHFFFAOYSA-N

Compound name

2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 267.083 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.09028	157.4
[M+Na]+	290.07222	166.8
[M-H]-	266.07572	162.0
[M+NH4]+	285.11682	172.3
[M+K]+	306.04616	159.9
[M+H-H2O]+	250.08026	148.7
[M+HCOO]-	312.08120	174.1
[M+CH3COO]-	326.09685	168.8
[M+Na-2H]-	288.05767	163.7
[M]+	267.08245	158.0
[M]-	267.08355	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe