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

8
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 145.4
[M+Na]+ 227.07909 157.0
[M+NH4]+ 222.12369 152.3
[M+K]+ 243.05303 153.8
[M-H]- 203.08259 146.4
[M+Na-2H]- 225.06454 151.1
[M]+ 204.08932 147.0
[M]- 204.09042 147.0
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