CID 3716002

2-mercaptopyrazine

Structural Information

Molecular Formula
C4H4N2S
SMILES
C1=CN=CC(=S)N1
InChI
InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)
InChIKey
HKAVADYDPYUPRD-UHFFFAOYSA-N
Compound name
1H-pyrazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3791
Patents

112.00952 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.01680 115.9
[M+Na]+ 134.99874 125.9
[M-H]- 111.00224 116.2
[M+NH4]+ 130.04334 136.0
[M+K]+ 150.97268 122.5
[M+H-H2O]+ 95.006780 110.1
[M+HCOO]- 157.00772 133.0
[M+CH3COO]- 171.02337 129.9
[M+Na-2H]- 132.98419 122.7
[M]+ 112.00897 114.6
[M]- 112.01007 114.6
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

patents stripe