CID 379261

Nsc663706

Structural Information

Molecular Formula
C18H11NO2S
SMILES
C1=CC=C2C(=C1)C3C(C(=O)SC3C4=CC=CC=C4C2=O)C#N
InChI
InChI=1S/C18H11NO2S/c19-9-14-15-10-5-1-2-6-11(10)16(20)12-7-3-4-8-13(12)17(15)22-18(14)21/h1-8,14-15,17H
InChIKey
IFEOEMPZFQACHC-UHFFFAOYSA-N
Compound name
4,13-dioxo-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.05106 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05834 180.2
[M+Na]+ 328.04028 192.7
[M-H]- 304.04378 187.5
[M+NH4]+ 323.08488 198.2
[M+K]+ 344.01422 186.3
[M+H-H2O]+ 288.04832 170.9
[M+HCOO]- 350.04926 191.7
[M+CH3COO]- 364.06491 190.2
[M+Na-2H]- 326.02573 181.1
[M]+ 305.05051 175.6
[M]- 305.05161 175.6
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.