CID 188797

4-mepyrrol-2-setnme2-pyrimidine

Structural Information

Molecular Formula

C₁₃H₁₈N₄S

SMILES

CN1C=CC=C1C2=NC(=NC=C2)SCCN(C)C

InChI

InChI=1S/C13H18N4S/c1-16(2)9-10-18-13-14-7-6-11(15-13)12-5-4-8-17(12)3/h4-8H,9-10H2,1-3H3

InChIKey

BAUNNMQIHMPUPR-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2-[4-(1-methylpyrrol-2-yl)pyrimidin-2-yl]sulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.1252 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]+	263.132476	159.6
[M+Na]+	285.114418	168.6
[M-H]-	261.117924	164.3
[M+NH4]+	280.159023	175.5
[M+K]+	301.088358	165.0
[M+H-H2O]+	245.122460	150.5
[M+HCOO]-	307.123401	177.7
[M+CH3COO]-	321.139051	201.2
[M+Na-2H]-	283.099866	160.7
[M]+	262.12465142	164.3
[M]-	262.12574858	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.