CID 379332

Nsc663878

Structural Information

Molecular Formula
C16H11NO2S
SMILES
C1=CC=C(C=C1)C2C3=C(N4C=CC=C4C(=O)O2)SC=C3
InChI
InChI=1S/C16H11NO2S/c18-16-13-7-4-9-17(13)15-12(8-10-20-15)14(19-16)11-5-2-1-3-6-11/h1-10,14H
InChIKey
USTCOQPXHOMLTG-UHFFFAOYSA-N
Compound name
7-phenyl-8-oxa-3-thia-1-azatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.05106 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05834 164.7
[M+Na]+ 304.04028 175.4
[M-H]- 280.04378 175.4
[M+NH4]+ 299.08488 183.6
[M+K]+ 320.01422 174.7
[M+H-H2O]+ 264.04832 160.5
[M+HCOO]- 326.04926 182.9
[M+CH3COO]- 340.06491 177.9
[M+Na-2H]- 302.02573 166.7
[M]+ 281.05051 167.4
[M]- 281.05161 167.4
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.