CID 80814

1h-pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, 3-ethyl ester

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

312.0416 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04888 166.7
[M+Na]+ 335.03082 175.7
[M-H]- 311.03432 170.5
[M+NH4]+ 330.07542 180.2
[M+K]+ 351.00476 172.9
[M+H-H2O]+ 295.03886 160.0
[M+HCOO]- 357.03980 181.3
[M+CH3COO]- 371.05545 196.5
[M+Na-2H]- 333.01627 167.5
[M]+ 312.04105 171.7
[M]- 312.04215 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