CID 39097080

1158749-52-0

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]+ 208.04268 141.6
[M+Na]+ 230.02462 151.9
[M-H]- 206.02812 144.4
[M+NH4]+ 225.06922 162.3
[M+K]+ 245.99856 148.2
[M+H-H2O]+ 190.03266 136.1
[M+HCOO]- 252.03360 159.7
[M+CH3COO]- 266.04925 180.5
[M+Na-2H]- 228.01007 145.5
[M]+ 207.03485 146.0
[M]- 207.03595 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