CID 2736768

4-(4-methoxyphenyl)-2-pyrimidinethiol

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

COC1=CC=C(C=C1)C2=CC=NC(=S)N2

InChI

InChI=1S/C11H10N2OS/c1-14-9-4-2-8(3-5-9)10-6-7-12-11(15)13-10/h2-7H,1H3,(H,12,13,15)

InChIKey

KSXDNCUHISGCTF-UHFFFAOYSA-N

Compound name

6-(4-methoxyphenyl)-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 218.05139 Da
Monoisotopic Mass: 1.5
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]+	219.058666	144.3
[M+Na]+	241.040608	154.5
[M-H]-	217.044114	147.8
[M+NH4]+	236.085213	160.3
[M+K]+	257.014548	148.8
[M+H-H2O]+	201.048650	136.8
[M+HCOO]-	263.049591	161.0
[M+CH3COO]-	277.065241	156.9
[M+Na-2H]-	239.026056	149.0
[M]+	218.05084142	145.2
[M]-	218.05193858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe