CID 1490234

320423-50-5

Structural Information

Molecular Formula

C₉H₁₃N₃OS

SMILES

CN1CCN(CC1)C2=NC=C(S2)C=O

InChI

InChI=1S/C9H13N3OS/c1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h6-7H,2-5H2,1H3

InChIKey

TUJAFVJUJXMFEG-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 39
Patents: 211.07793 Da
Monoisotopic Mass: 1.0
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]+	212.08521	145.8
[M+Na]+	234.06715	154.3
[M-H]-	210.07065	148.6
[M+NH4]+	229.11175	163.1
[M+K]+	250.04109	151.3
[M+H-H2O]+	194.07519	137.9
[M+HCOO]-	256.07613	159.9
[M+CH3COO]-	270.09178	157.7
[M+Na-2H]-	232.05260	145.9
[M]+	211.07738	145.1
[M]-	211.07848	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe