CID 4962226

Dtxsid801222683

Structural Information

Molecular Formula
C16H13NO3S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=CO3)CCC(=O)O
InChI
InChI=1S/C16H13NO3S/c18-15(19)8-7-11(10-12-4-3-9-20-12)16-17-13-5-1-2-6-14(13)21-16/h1-6,9-10H,7-8H2,(H,18,19)
InChIKey
FTNZCNLGUCNOKN-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-5-(furan-2-yl)pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.068876 169.1
[M+Na]+ 322.050818 178.2
[M-H]- 298.054324 175.9
[M+NH4]+ 317.095423 186.1
[M+K]+ 338.024758 174.8
[M+H-H2O]+ 282.058860 163.4
[M+HCOO]- 344.059801 186.3
[M+CH3COO]- 358.075451 181.2
[M+Na-2H]- 320.036266 169.3
[M]+ 299.06105142 174.7
[M]- 299.06214858 174.7
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.