CID 19871501

3-(methylthio)-1h-pyrazole

Structural Information

Molecular Formula
C4H6N2S
SMILES
CSC1=CC=NN1
InChI
InChI=1S/C4H6N2S/c1-7-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
InChIKey
URVWZUYNMRNULP-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

114.02517 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03245 120.5
[M+Na]+ 137.01439 131.9
[M+NH4]+ 132.05899 129.5
[M+K]+ 152.98833 125.8
[M-H]- 113.01789 121.1
[M+Na-2H]- 134.99984 125.9
[M]+ 114.02462 122.6
[M]- 114.02572 122.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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