CID 3002341

6-imidazol-1-yl-pyrazine-2-carbothioic acid hydroxymethyl-amide

Structural Information

Molecular Formula
C9H9N5OS
SMILES
C1=CN(C=N1)C2=NC(=CN=C2)C(=S)NCO
InChI
InChI=1S/C9H9N5OS/c15-6-12-9(16)7-3-11-4-8(13-7)14-2-1-10-5-14/h1-5,15H,6H2,(H,12,16)
InChIKey
ISGTZUURPDWTON-UHFFFAOYSA-N
Compound name
N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.05278 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06006 149.0
[M+Na]+ 258.04200 158.2
[M-H]- 234.04550 150.0
[M+NH4]+ 253.08660 162.8
[M+K]+ 274.01594 153.5
[M+H-H2O]+ 218.05004 140.4
[M+HCOO]- 280.05098 164.6
[M+CH3COO]- 294.06663 160.2
[M+Na-2H]- 256.02745 152.1
[M]+ 235.05223 149.3
[M]- 235.05333 149.3
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.