CID 9578537

Pseudourea, 2-((3-(butylcarbamoyl)-2-quinoxalinyl)methyl)-2-thio-, 1,4-dioxide, monohydrochloride

Structural Information

Molecular Formula
C15H19N5O3S
SMILES
CCCCNC(=O)C1=[N+](C2=CC=CC=C2N=C1CS/C(=N/O)/N)[O-]
InChI
InChI=1S/C15H19N5O3S/c1-2-3-8-17-14(21)13-11(9-24-15(16)19-22)18-10-6-4-5-7-12(10)20(13)23/h4-7,22H,2-3,8-9H2,1H3,(H2,16,19)(H,17,21)
InChIKey
VCLCZCRKPZOAPO-UHFFFAOYSA-N
Compound name
[3-(butylcarbamoyl)-4-oxidoquinoxalin-4-ium-2-yl]methyl N'-hydroxycarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.12085 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12813 174.3
[M+Na]+ 372.11007 178.9
[M-H]- 348.11357 174.0
[M+NH4]+ 367.15467 184.0
[M+K]+ 388.08401 169.0
[M+H-H2O]+ 332.11811 170.3
[M+HCOO]- 394.11905 189.1
[M+CH3COO]- 408.13470 207.2
[M+Na-2H]- 370.09552 179.3
[M]+ 349.12030 173.0
[M]- 349.12140 173.0
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.