CID 165833899

3-(4-methanesulfonyl-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H10N2O4S
SMILES
CS(=O)(=O)C1=CN(N=C1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H10N2O4S/c1-18(16,17)10-6-12-13(7-10)9-4-2-3-8(5-9)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey
RAXMGANIAREXJZ-UHFFFAOYSA-N
Compound name
3-(4-methylsulfonylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.03613 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04341 156.7
[M+Na]+ 289.02535 166.7
[M-H]- 265.02885 160.8
[M+NH4]+ 284.06995 172.2
[M+K]+ 304.99929 163.1
[M+H-H2O]+ 249.03339 150.0
[M+HCOO]- 311.03433 172.5
[M+CH3COO]- 325.04998 188.9
[M+Na-2H]- 287.01080 158.8
[M]+ 266.03558 160.2
[M]- 266.03668 160.2
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.