CID 61147250

1249669-99-5

Structural Information

Molecular Formula

C₇H₁₁N₃S

SMILES

CCCSC1=NC=C(C=N1)N

InChI

InChI=1S/C7H11N3S/c1-2-3-11-7-9-4-6(8)5-10-7/h4-5H,2-3,8H2,1H3

InChIKey

ACJZBBWWVVZKBR-UHFFFAOYSA-N

Compound name

2-propylsulfanylpyrimidin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 169.06737 Da
Monoisotopic Mass: 1.3
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]+	170.074646	133.4
[M+Na]+	192.056588	142.2
[M-H]-	168.060094	134.2
[M+NH4]+	187.101193	151.6
[M+K]+	208.030528	138.8
[M+H-H2O]+	152.064630	126.3
[M+HCOO]-	214.065571	151.1
[M+CH3COO]-	228.081221	179.7
[M+Na-2H]-	190.042036	137.9
[M]+	169.06682142	134.3
[M]-	169.06791858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe