CID 22618510

4-(methylsulfonyl)-1h-pyrazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

146.015 Da
Monoisotopic Mass

-0.5
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

No literature data available for this compound.

Patent stripe

patents stripe