CID 3060400

Brn 0961679

Structural Information

Molecular Formula
C15H12N2O3S
SMILES
C1=CC=C(C=C1)C2=NN(C=C2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C15H12N2O3S/c18-21(19,20)14-8-6-13(7-9-14)17-11-10-15(16-17)12-4-2-1-3-5-12/h1-11H,(H,18,19,20)
InChIKey
XMHHOLDDDWYHBK-UHFFFAOYSA-N
Compound name
4-(3-phenylpyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06413 166.2
[M+Na]+ 323.04607 180.4
[M+NH4]+ 318.09067 173.4
[M+K]+ 339.02001 174.0
[M-H]- 299.04957 169.8
[M+Na-2H]- 321.03152 175.6
[M]+ 300.05630 169.7
[M]- 300.05740 169.7
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

No patent data available for this compound.