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]+ 300.06888 169.1
[M+Na]+ 322.05082 178.2
[M-H]- 298.05432 175.9
[M+NH4]+ 317.09542 186.1
[M+K]+ 338.02476 174.8
[M+H-H2O]+ 282.05886 163.4
[M+HCOO]- 344.05980 186.3
[M+CH3COO]- 358.07545 181.2
[M+Na-2H]- 320.03627 169.3
[M]+ 299.06105 174.7
[M]- 299.06215 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.