CID 3001362

Thioxo[?]one

Structural Information

Molecular Formula
C14H9N3OS
SMILES
C1=CC=C2C(=C1)NC(=O)C3=C4N2C(=S)NC4=CC=C3
InChI
InChI=1S/C14H9N3OS/c18-13-8-4-3-6-10-12(8)17(14(19)16-10)11-7-2-1-5-9(11)15-13/h1-7H,(H,15,18)(H,16,19)
InChIKey
NWANPOIMIYRHCZ-UHFFFAOYSA-N
Compound name
16-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.04663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05391 161.0
[M+Na]+ 290.03585 173.2
[M-H]- 266.03935 163.3
[M+NH4]+ 285.08045 177.8
[M+K]+ 306.00979 169.0
[M+H-H2O]+ 250.04389 155.2
[M+HCOO]- 312.04483 173.0
[M+CH3COO]- 326.06048 172.2
[M+Na-2H]- 288.02130 166.0
[M]+ 267.04608 161.0
[M]- 267.04718 161.0
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

No patent data available for this compound.