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]+ 276.105276 162.0
[M+Na]+ 298.087218 169.3
[M-H]- 274.090724 166.7
[M+NH4]+ 293.131823 181.2
[M+K]+ 314.061158 164.7
[M+H-H2O]+ 258.095260 155.5
[M+HCOO]- 320.096201 175.8
[M+CH3COO]- 334.111851 173.1
[M+Na-2H]- 296.072666 164.3
[M]+ 275.09745142 161.8
[M]- 275.09854858 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.