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

41
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

literature stripe

Patent stripe

patents stripe