CID 39870216

4-(3-methyl-4,5-dihydro-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC1=NN(CC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12N2O2/c1-8-6-7-13(12-8)10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
ZNSOPPVIOVDORC-UHFFFAOYSA-N
Compound name
4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.08987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 143.7
[M+Na]+ 227.07909 151.9
[M-H]- 203.08259 146.9
[M+NH4]+ 222.12369 161.1
[M+K]+ 243.05303 149.0
[M+H-H2O]+ 187.08713 136.1
[M+HCOO]- 249.08807 164.0
[M+CH3COO]- 263.10372 182.4
[M+Na-2H]- 225.06454 146.8
[M]+ 204.08932 142.6
[M]- 204.09042 142.6
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

patents stripe