CID 105454125

1781052-64-9

Structural Information

Molecular Formula
C6H6N2O4S
SMILES
CS(=O)(=O)C1=NN=C(C=C1)C(=O)O
InChI
InChI=1S/C6H6N2O4S/c1-13(11,12)5-3-2-4(6(9)10)7-8-5/h2-3H,1H3,(H,9,10)
InChIKey
MREWPRCJWGKLHU-UHFFFAOYSA-N
Compound name
6-methylsulfonylpyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.00482 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01210 137.8
[M+Na]+ 224.99404 147.6
[M-H]- 200.99754 138.3
[M+NH4]+ 220.03864 154.0
[M+K]+ 240.96798 145.2
[M+H-H2O]+ 185.00208 131.6
[M+HCOO]- 247.00302 152.8
[M+CH3COO]- 261.01867 177.0
[M+Na-2H]- 222.97949 142.8
[M]+ 202.00427 140.6
[M]- 202.00537 140.6
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

No patent data available for this compound.