CID 4962493

855991-49-0

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 161.4
[M+Na]+ 286.08722 170.2
[M-H]- 262.09072 163.8
[M+NH4]+ 281.13182 179.9
[M+K]+ 302.06116 166.0
[M+H-H2O]+ 246.09526 155.7
[M+HCOO]- 308.09620 176.6
[M+CH3COO]- 322.11185 192.7
[M+Na-2H]- 284.07267 164.1
[M]+ 263.09745 166.6
[M]- 263.09855 166.6
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.