CID 16789829

1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
C1CN(CCC1C(=O)O)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H14N2O2S/c16-12(17)9-5-7-15(8-6-9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)
InChIKey
RSOHLDYQGWVCCJ-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

262.0776 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.084876 156.5
[M+Na]+ 285.066818 164.7
[M-H]- 261.070324 160.3
[M+NH4]+ 280.111423 173.2
[M+K]+ 301.040758 160.2
[M+H-H2O]+ 245.074860 149.4
[M+HCOO]- 307.075801 169.6
[M+CH3COO]- 321.091451 167.7
[M+Na-2H]- 283.052266 157.8
[M]+ 262.07705142 156.2
[M]- 262.07814858 156.2
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