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

13
Patents

216.08987 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 147.6
[M+Na]+ 239.07909 154.6
[M-H]- 215.08259 149.3
[M+NH4]+ 234.12369 163.4
[M+K]+ 255.05303 150.9
[M+H-H2O]+ 199.08713 139.9
[M+HCOO]- 261.08807 166.4
[M+CH3COO]- 275.10372 182.3
[M+Na-2H]- 237.06454 150.1
[M]+ 216.08932 145.3
[M]- 216.09042 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