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]+ 295.07468 167.4
[M+Na]+ 317.05662 177.9
[M+NH4]+ 312.10122 172.3
[M+K]+ 333.03056 174.2
[M-H]- 293.06012 166.7
[M+Na-2H]- 315.04207 170.6
[M]+ 294.06685 168.8
[M]- 294.06795 168.8
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.