CID 455116

5-oxo-9b-phenyl-2,3-dihydrothiazolo[2,3-a]isoindole-3-carboxylic acid

Structural Information

Molecular Formula
C17H13NO3S
SMILES
C1C(N2C(=O)C3=CC=CC=C3C2(S1)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C17H13NO3S/c19-15-12-8-4-5-9-13(12)17(11-6-2-1-3-7-11)18(15)14(10-22-17)16(20)21/h1-9,14H,10H2,(H,20,21)
InChIKey
CJUPXDSXFOEGGL-UHFFFAOYSA-N
Compound name
5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

311.0616 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06888 171.2
[M+Na]+ 334.05082 181.0
[M-H]- 310.05432 178.0
[M+NH4]+ 329.09542 192.1
[M+K]+ 350.02476 175.9
[M+H-H2O]+ 294.05886 166.1
[M+HCOO]- 356.05980 185.4
[M+CH3COO]- 370.07545 182.9
[M+Na-2H]- 332.03627 171.8
[M]+ 311.06105 173.4
[M]- 311.06215 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe