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 165.0
[M+Na]+ 317.05662 175.1
[M-H]- 293.06012 169.1
[M+NH4]+ 312.10122 179.8
[M+K]+ 333.03056 170.8
[M+H-H2O]+ 277.06466 158.8
[M+HCOO]- 339.06560 178.9
[M+CH3COO]- 353.08125 196.3
[M+Na-2H]- 315.04207 164.1
[M]+ 294.06685 168.0
[M]- 294.06795 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.