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

8
Patents

262.0776 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 156.5
[M+Na]+ 285.06682 164.7
[M-H]- 261.07032 160.3
[M+NH4]+ 280.11142 173.2
[M+K]+ 301.04076 160.2
[M+H-H2O]+ 245.07486 149.4
[M+HCOO]- 307.07580 169.6
[M+CH3COO]- 321.09145 167.7
[M+Na-2H]- 283.05227 157.8
[M]+ 262.07705 156.2
[M]- 262.07815 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