CID 2772739

4-(3,5-dimethyl-1h-pyrazol-1-yl)benzene-1-sulfonic acid

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
CC1=CC(=NN1C2=CC=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C11H12N2O3S/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)17(14,15)16/h3-7H,1-2H3,(H,14,15,16)
InChIKey
WQRCWANXNSXVRQ-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

252.05687 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.064146 154.3
[M+Na]+ 275.046088 165.6
[M-H]- 251.049594 158.7
[M+NH4]+ 270.090693 171.0
[M+K]+ 291.020028 161.4
[M+H-H2O]+ 235.054130 147.9
[M+HCOO]- 297.055071 170.8
[M+CH3COO]- 311.070721 187.9
[M+Na-2H]- 273.031536 156.5
[M]+ 252.05632142 158.2
[M]- 252.05741858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe