CID 5932907

Nsc659538

Structural Information

Molecular Formula
C12H11N3OS
SMILES
CC(=S)N/C=C/C1=NC2=CC=CC=C2NC1=O
InChI
InChI=1S/C12H11N3OS/c1-8(17)13-7-6-11-12(16)15-10-5-3-2-4-9(10)14-11/h2-7H,1H3,(H,13,17)(H,15,16)/b7-6+
InChIKey
SFWHYIDTYDYBCW-VOTSOKGWSA-N
Compound name
N-[(E)-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.06229 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06957 152.1
[M+Na]+ 268.05151 161.2
[M-H]- 244.05501 152.8
[M+NH4]+ 263.09611 167.7
[M+K]+ 284.02545 154.6
[M+H-H2O]+ 228.05955 145.0
[M+HCOO]- 290.06049 167.0
[M+CH3COO]- 304.07614 190.7
[M+Na-2H]- 266.03696 156.7
[M]+ 245.06174 151.9
[M]- 245.06284 151.9
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.