CID 455095

Thiazoloisoindol-5-one deriv. 20

Structural Information

Molecular Formula
C16H12N2O3S
SMILES
C1CSC2(N1C(=O)C3=CC=CC=C32)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O3S/c19-15-13-6-1-2-7-14(13)16(17(15)8-9-22-16)11-4-3-5-12(10-11)18(20)21/h1-7,10H,8-9H2
InChIKey
KIKNGMWNLLPEJJ-UHFFFAOYSA-N
Compound name
9b-(3-nitrophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

312.05685 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06413 170.1
[M+Na]+ 335.04607 178.3
[M-H]- 311.04957 178.0
[M+NH4]+ 330.09067 190.4
[M+K]+ 351.02001 169.7
[M+H-H2O]+ 295.05411 168.4
[M+HCOO]- 357.05505 187.2
[M+CH3COO]- 371.07070 196.1
[M+Na-2H]- 333.03152 174.5
[M]+ 312.05630 170.0
[M]- 312.05740 170.0
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.