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]+ 265.100536 157.9
[M+Na]+ 287.082478 165.8
[M-H]- 263.085984 159.9
[M+NH4]+ 282.127083 175.8
[M+K]+ 303.056418 161.2
[M+H-H2O]+ 247.090520 151.2
[M+HCOO]- 309.091461 175.9
[M+CH3COO]- 323.107111 194.3
[M+Na-2H]- 285.067926 161.1
[M]+ 264.09271142 162.5
[M]- 264.09380858 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.