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 162.0
[M+Na]+ 298.08722 169.3
[M-H]- 274.09072 166.7
[M+NH4]+ 293.13182 181.2
[M+K]+ 314.06116 164.7
[M+H-H2O]+ 258.09526 155.5
[M+HCOO]- 320.09620 175.8
[M+CH3COO]- 334.11185 173.1
[M+Na-2H]- 296.07267 164.3
[M]+ 275.09745 161.8
[M]- 275.09855 161.8
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.