CID 54023080

3-methanesulfonyl-1h-pyrazole

Structural Information

Molecular Formula
C4H6N2O2S
SMILES
CS(=O)(=O)C1=CC=NN1
InChI
InChI=1S/C4H6N2O2S/c1-9(7,8)4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
InChIKey
LAHDOBCRDAYCNC-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

146.015 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.02228 127.0
[M+Na]+ 169.00422 137.4
[M-H]- 145.00772 127.6
[M+NH4]+ 164.04882 147.5
[M+K]+ 184.97816 135.2
[M+H-H2O]+ 129.01226 121.5
[M+HCOO]- 191.01320 143.9
[M+CH3COO]- 205.02885 165.6
[M+Na-2H]- 166.98967 131.7
[M]+ 146.01445 128.1
[M]- 146.01555 128.1
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