CID 39097080

3-(1,3-benzothiazol-6-yl)propanoic acid

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1=CC2=C(C=C1CCC(=O)O)SC=N2
InChI
InChI=1S/C10H9NO2S/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1,3,5-6H,2,4H2,(H,12,13)
InChIKey
JAPBOTLLCLRBEV-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.0354 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 141.6
[M+Na]+ 230.024618 151.9
[M-H]- 206.028124 144.4
[M+NH4]+ 225.069223 162.3
[M+K]+ 245.998558 148.2
[M+H-H2O]+ 190.032660 136.1
[M+HCOO]- 252.033601 159.7
[M+CH3COO]- 266.049251 180.5
[M+Na-2H]- 228.010066 145.5
[M]+ 207.03485142 146.0
[M]- 207.03594858 146.0
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

patents stripe