CID 3056552

73806-01-6

Structural Information

Molecular Formula
C15H14N2O4S
SMILES
C1CC2C(C(C1O2)C(=O)NC3=NC4=CC=CC=C4S3)C(=O)O
InChI
InChI=1S/C15H14N2O4S/c18-13(11-8-5-6-9(21-8)12(11)14(19)20)17-15-16-7-3-1-2-4-10(7)22-15/h1-4,8-9,11-12H,5-6H2,(H,19,20)(H,16,17,18)
InChIKey
DELRSWOLZGRLEO-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0674 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07468 168.8
[M+Na]+ 341.05662 176.8
[M+NH4]+ 336.10122 176.3
[M+K]+ 357.03056 176.7
[M-H]- 317.06012 170.9
[M+Na-2H]- 339.04207 169.3
[M]+ 318.06685 170.6
[M]- 318.06795 170.6
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.