CID 7130621

863669-59-4

Structural Information

Molecular Formula
C15H17NO2S
SMILES
C1CCC(CC1)(CC2=NC3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C15H17NO2S/c17-14(18)15(8-4-1-5-9-15)10-13-16-11-6-2-3-7-12(11)19-13/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKey
VZNVKRYUHBRZPB-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.098 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 160.8
[M+Na]+ 298.08722 172.6
[M+NH4]+ 293.13182 171.2
[M+K]+ 314.06116 163.6
[M-H]- 274.09072 164.1
[M+Na-2H]- 296.07267 168.4
[M]+ 275.09745 164.0
[M]- 275.09855 164.0
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.