CID 3064503

104803-06-7

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC1=CC=C(C=C1)C2=NNC(C2)C(=O)O
InChI
InChI=1S/C11H12N2O2/c1-7-2-4-8(5-3-7)9-6-10(11(14)15)13-12-9/h2-5,10,13H,6H2,1H3,(H,14,15)
InChIKey
HOZQRLDSYOOAJM-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

204.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 144.4
[M+Na]+ 227.07909 152.2
[M-H]- 203.08259 146.2
[M+NH4]+ 222.12369 161.1
[M+K]+ 243.05303 148.3
[M+H-H2O]+ 187.08713 137.1
[M+HCOO]- 249.08807 163.2
[M+CH3COO]- 263.10372 179.9
[M+Na-2H]- 225.06454 147.0
[M]+ 204.08932 141.5
[M]- 204.09042 141.5
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