CID 113022

Einecs 263-881-2

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
CC1=NN(C(=O)C1=C(C)C)C2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C13H14N2O4S/c1-8(2)12-9(3)14-15(13(12)16)10-4-6-11(7-5-10)20(17,18)19/h4-7H,1-3H3,(H,17,18,19)
InChIKey
ZRIUNCNKOZFBJG-UHFFFAOYSA-N
Compound name
4-(3-methyl-5-oxo-4-propan-2-ylidenepyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0674 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.074676 165.0
[M+Na]+ 317.056618 175.1
[M-H]- 293.060124 169.1
[M+NH4]+ 312.101223 179.8
[M+K]+ 333.030558 170.8
[M+H-H2O]+ 277.064660 158.8
[M+HCOO]- 339.065601 178.9
[M+CH3COO]- 353.081251 196.3
[M+Na-2H]- 315.042066 164.1
[M]+ 294.06685142 168.0
[M]- 294.06794858 168.0
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.