CID 2819539

3-amino-1-methyl-5-methylsulfanyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C6H8N4S
SMILES
CN1C(=C(C(=N1)N)C#N)SC
InChI
InChI=1S/C6H8N4S/c1-10-6(11-2)4(3-7)5(8)9-10/h1-2H3,(H2,8,9)
InChIKey
BIQAGSSFDBPDNT-UHFFFAOYSA-N
Compound name
3-amino-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

168.04697 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.054246 134.5
[M+Na]+ 191.036188 146.5
[M-H]- 167.039694 136.0
[M+NH4]+ 186.080793 152.8
[M+K]+ 207.010128 144.6
[M+H-H2O]+ 151.044230 121.3
[M+HCOO]- 213.045171 149.6
[M+CH3COO]- 227.060821 192.7
[M+Na-2H]- 189.021636 135.6
[M]+ 168.04642142 131.3
[M]- 168.04751858 131.3
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