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 169.8
[M+Na]+ 341.05662 178.2
[M-H]- 317.06012 176.5
[M+NH4]+ 336.10122 189.4
[M+K]+ 357.03056 176.6
[M+H-H2O]+ 301.06466 166.8
[M+HCOO]- 363.06560 184.8
[M+CH3COO]- 377.08125 181.6
[M+Na-2H]- 339.04207 169.5
[M]+ 318.06685 174.8
[M]- 318.06795 174.8
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.