CID 4962493

3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid

Structural Information

Molecular Formula
C14H17NO2S
SMILES
CCC(C)(CC1=NC2=CC=CC=C2S1)CC(=O)O
InChI
InChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKey
GIBIKRFPDXOAHN-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

263.098 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10528 160.8
[M+Na]+ 286.08722 172.0
[M+NH4]+ 281.13182 168.6
[M+K]+ 302.06116 165.9
[M-H]- 262.09072 161.2
[M+Na-2H]- 284.07267 165.2
[M]+ 263.09745 162.9
[M]- 263.09855 162.9
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.