CID 19871501

774157-81-2

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

614
Patents

114.02517 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.032446 118.9
[M+Na]+ 137.014388 128.7
[M-H]- 113.017894 119.2
[M+NH4]+ 132.058993 140.8
[M+K]+ 152.988328 126.6
[M+H-H2O]+ 97.022430 113.0
[M+HCOO]- 159.023371 136.6
[M+CH3COO]- 173.039021 163.1
[M+Na-2H]- 134.999836 123.0
[M]+ 114.02462142 119.2
[M]- 114.02571858 119.2
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