CID 54595165

2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
CN1CCN(CC1)C2=NC=C(S2)C(=O)O
InChI
InChI=1S/C9H13N3O2S/c1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKey
RKJMEAAQLUOZLB-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

227.07285 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.080126 149.4
[M+Na]+ 250.062068 156.9
[M-H]- 226.065574 150.9
[M+NH4]+ 245.106673 165.1
[M+K]+ 266.036008 154.0
[M+H-H2O]+ 210.070110 141.9
[M+HCOO]- 272.071051 161.2
[M+CH3COO]- 286.086701 183.8
[M+Na-2H]- 248.047516 148.3
[M]+ 227.07230142 147.7
[M]- 227.07339858 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe