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

literature stripe

Patent stripe

patents stripe