CID 3018108

Einecs 275-365-4

Structural Information

Molecular Formula
C12H12N2O6S
SMILES
CCOC(=O)C1=NN(C(=O)C1)C2=CC=CC=C2S(=O)(=O)O
InChI
InChI=1S/C12H12N2O6S/c1-2-20-12(16)8-7-11(15)14(13-8)9-5-3-4-6-10(9)21(17,18)19/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKey
ZSUGVFBYVDWDDQ-UHFFFAOYSA-N
Compound name
2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.0416 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.048876 166.7
[M+Na]+ 335.030818 175.7
[M-H]- 311.034324 170.5
[M+NH4]+ 330.075423 180.2
[M+K]+ 351.004758 172.9
[M+H-H2O]+ 295.038860 160.0
[M+HCOO]- 357.039801 181.3
[M+CH3COO]- 371.055451 196.5
[M+Na-2H]- 333.016266 167.5
[M]+ 312.04105142 171.7
[M]- 312.04214858 171.7
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