CID 16227619

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

Structural Information

Molecular Formula
C14H17NO2S
SMILES
CCC(CC)(CC1=NC2=CC=CC=C2S1)C(=O)O
InChI
InChI=1S/C14H17NO2S/c1-3-14(4-2,13(16)17)9-12-15-10-7-5-6-8-11(10)18-12/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKey
KXUPBZWVXOBHOJ-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.098 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.105276 161.4
[M+Na]+ 286.087218 170.2
[M-H]- 262.090724 163.8
[M+NH4]+ 281.131823 179.9
[M+K]+ 302.061158 166.0
[M+H-H2O]+ 246.095260 155.7
[M+HCOO]- 308.096201 176.6
[M+CH3COO]- 322.111851 192.7
[M+Na-2H]- 284.072666 164.1
[M]+ 263.09745142 166.6
[M]- 263.09854858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.