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

45
Patents

227.07285 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08013 149.4
[M+Na]+ 250.06207 156.9
[M-H]- 226.06557 150.9
[M+NH4]+ 245.10667 165.1
[M+K]+ 266.03601 154.0
[M+H-H2O]+ 210.07011 141.9
[M+HCOO]- 272.07105 161.2
[M+CH3COO]- 286.08670 183.8
[M+Na-2H]- 248.04752 148.3
[M]+ 227.07230 147.7
[M]- 227.07340 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