CID 7131231

6-[(1,3-benzothiazol-2-yl)amino]hexanoic acid

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)NCCCCCC(=O)O
InChI
InChI=1S/C13H16N2O2S/c16-12(17)8-2-1-5-9-14-13-15-10-6-3-4-7-11(10)18-13/h3-4,6-7H,1-2,5,8-9H2,(H,14,15)(H,16,17)
InChIKey
BRMMFCVJUTXQIG-UHFFFAOYSA-N
Compound name
6-(1,3-benzothiazol-2-ylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09326 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 157.9
[M+Na]+ 287.08248 165.8
[M-H]- 263.08598 159.9
[M+NH4]+ 282.12708 175.8
[M+K]+ 303.05642 161.2
[M+H-H2O]+ 247.09052 151.2
[M+HCOO]- 309.09146 175.9
[M+CH3COO]- 323.10711 194.3
[M+Na-2H]- 285.06793 161.1
[M]+ 264.09271 162.5
[M]- 264.09381 162.5
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.