CID 11499505

5-(1-phenylethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC(C1=CC=CC=C1)C2=CC(=NN2)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-8(9-5-3-2-4-6-9)10-7-11(12(15)16)14-13-10/h2-8H,1H3,(H,13,14)(H,15,16)
InChIKey
ZFQFUEWIACTWNQ-UHFFFAOYSA-N
Compound name
5-(1-phenylethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

216.08987 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 147.6
[M+Na]+ 239.079088 154.6
[M-H]- 215.082594 149.3
[M+NH4]+ 234.123693 163.4
[M+K]+ 255.053028 150.9
[M+H-H2O]+ 199.087130 139.9
[M+HCOO]- 261.088071 166.4
[M+CH3COO]- 275.103721 182.3
[M+Na-2H]- 237.064536 150.1
[M]+ 216.08932142 145.3
[M]- 216.09041858 145.3
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