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

15
Patents

204.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 144.4
[M+Na]+ 227.079088 152.2
[M-H]- 203.082594 146.2
[M+NH4]+ 222.123693 161.1
[M+K]+ 243.053028 148.3
[M+H-H2O]+ 187.087130 137.1
[M+HCOO]- 249.088071 163.2
[M+CH3COO]- 263.103721 179.9
[M+Na-2H]- 225.064536 147.0
[M]+ 204.08932142 141.5
[M]- 204.09041858 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