CID 165942368

2-(piperazin-1-yl)-1,3-benzothiazole-6-carboxylic acid

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
C1CN(CCN1)C2=NC3=C(S2)C=C(C=C3)C(=O)O
InChI
InChI=1S/C12H13N3O2S/c16-11(17)8-1-2-9-10(7-8)18-12(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2,(H,16,17)
InChIKey
BYWIMEGSXJOLSE-UHFFFAOYSA-N
Compound name
2-piperazin-1-yl-1,3-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 156.1
[M+Na]+ 286.06207 164.4
[M-H]- 262.06557 157.3
[M+NH4]+ 281.10667 170.7
[M+K]+ 302.03601 159.0
[M+H-H2O]+ 246.07011 148.8
[M+HCOO]- 308.07105 166.8
[M+CH3COO]- 322.08670 166.4
[M+Na-2H]- 284.04752 157.5
[M]+ 263.07230 154.1
[M]- 263.07340 154.1
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

No patent data available for this compound.