CID 5909513

Nsc659540

Structural Information

Molecular Formula
C13H13N5O2S
SMILES
CC(=O)NNC(=S)N/C=C/C1=NC2=CC=CC=C2NC1=O
InChI
InChI=1S/C13H13N5O2S/c1-8(19)17-18-13(21)14-7-6-11-12(20)16-10-5-3-2-4-9(10)15-11/h2-7H,1H3,(H,16,20)(H,17,19)(H2,14,18,21)/b7-6+
InChIKey
JRBGCLNYFSFHBL-VOTSOKGWSA-N
Compound name
1-acetamido-3-[(E)-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.079 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08628 165.7
[M+Na]+ 326.06822 172.5
[M-H]- 302.07172 166.2
[M+NH4]+ 321.11282 178.1
[M+K]+ 342.04216 166.2
[M+H-H2O]+ 286.07626 157.8
[M+HCOO]- 348.07720 181.7
[M+CH3COO]- 362.09285 204.7
[M+Na-2H]- 324.05367 170.5
[M]+ 303.07845 164.3
[M]- 303.07955 164.3
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.