CID 3056552

N-(2-benzothiazolyl)-3,6-endoxohexa-hydrophthalamic acid

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]+ 319.074676 169.8
[M+Na]+ 341.056618 178.2
[M-H]- 317.060124 176.5
[M+NH4]+ 336.101223 189.4
[M+K]+ 357.030558 176.6
[M+H-H2O]+ 301.064660 166.8
[M+HCOO]- 363.065601 184.8
[M+CH3COO]- 377.081251 181.6
[M+Na-2H]- 339.042066 169.5
[M]+ 318.06685142 174.8
[M]- 318.06794858 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.