CID 736200

3-amino-5-(methylthio)pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C5H6N4S
SMILES
CSC1=NNC(=C1C#N)N
InChI
InChI=1S/C5H6N4S/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)
InChIKey
IUVUVQGOSHLPJV-UHFFFAOYSA-N
Compound name
5-amino-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

36
Patents

154.03131 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03859 131.9
[M+Na]+ 177.02053 143.1
[M-H]- 153.02403 132.0
[M+NH4]+ 172.06513 149.8
[M+K]+ 192.99447 140.7
[M+H-H2O]+ 137.02857 118.8
[M+HCOO]- 199.02951 146.0
[M+CH3COO]- 213.04516 186.7
[M+Na-2H]- 175.00598 133.6
[M]+ 154.03076 126.3
[M]- 154.03186 126.3
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.