CID 16777925

926260-88-0

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
CC1=C(C=NN1C2CCS(=O)(=O)C2)C(=O)O
InChI
InChI=1S/C9H12N2O4S/c1-6-8(9(12)13)4-10-11(6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3,(H,12,13)
InChIKey
OCGJKNADWBHHPN-UHFFFAOYSA-N
Compound name
1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.05177 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 149.6
[M+Na]+ 267.04099 159.8
[M-H]- 243.04449 153.8
[M+NH4]+ 262.08559 170.0
[M+K]+ 283.01493 157.6
[M+H-H2O]+ 227.04903 144.8
[M+HCOO]- 289.04997 165.7
[M+CH3COO]- 303.06562 184.4
[M+Na-2H]- 265.02644 148.5
[M]+ 244.05122 152.1
[M]- 244.05232 152.1
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

No patent data available for this compound.