CID 612274

3-(3,5-dimethyl-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=CC(=NN1C2=CC=CC(=C2)C(=O)O)C
InChI
InChI=1S/C12H12N2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey
YZVUPMIJNADPAB-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

13
Patents

216.08987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 147.8
[M+Na]+ 239.07909 161.0
[M+NH4]+ 234.12369 154.9
[M+K]+ 255.05303 157.3
[M-H]- 215.08259 149.6
[M+Na-2H]- 237.06454 154.6
[M]+ 216.08932 150.1
[M]- 216.09042 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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