CID 2545746

852033-48-8

Structural Information

Molecular Formula
C14H15NO2S
SMILES
C1CCC(C1)(CC2=NC3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKey
MXXBBESUIKQPCY-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

261.08234 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 159.4
[M+Na]+ 284.07156 168.4
[M-H]- 260.07506 165.2
[M+NH4]+ 279.11616 181.3
[M+K]+ 300.04550 164.4
[M+H-H2O]+ 244.07960 154.1
[M+HCOO]- 306.08054 175.9
[M+CH3COO]- 320.09619 171.9
[M+Na-2H]- 282.05701 160.5
[M]+ 261.08179 161.4
[M]- 261.08289 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.