CID 9578535

2-((3-carbamoyl-2-quinoxalinyl)methyl)-2-thiopseudourea 1,4-dioxide monohydrochloride

Structural Information

Molecular Formula
C11H11N5O3S
SMILES
C1=CC=C2C(=C1)N=C(C(=[N+]2[O-])C(=O)N)CS/C(=N/O)/N
InChI
InChI=1S/C11H11N5O3S/c12-10(17)9-7(5-20-11(13)15-18)14-6-3-1-2-4-8(6)16(9)19/h1-4,18H,5H2,(H2,12,17)(H2,13,15)
InChIKey
VPLYOOVANIMYGU-UHFFFAOYSA-N
Compound name
(3-carbamoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl N'-hydroxycarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.05826 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.06554 156.6
[M+Na]+ 316.04748 163.0
[M-H]- 292.05098 156.5
[M+NH4]+ 311.09208 168.2
[M+K]+ 332.02142 153.5
[M+H-H2O]+ 276.05552 153.4
[M+HCOO]- 338.05646 172.1
[M+CH3COO]- 352.07211 195.4
[M+Na-2H]- 314.03293 162.4
[M]+ 293.05771 153.2
[M]- 293.05881 153.2
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.