CID 18549360

1-(3-cyanophenyl)-5-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CC1=CC(=NN1C2=CC=CC(=C2)C#N)C(=O)O
InChI
InChI=1S/C12H9N3O2/c1-8-5-11(12(16)17)14-15(8)10-4-2-3-9(6-10)7-13/h2-6H,1H3,(H,16,17)
InChIKey
RZIKVFGCJNRAHX-UHFFFAOYSA-N
Compound name
1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

227.06947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 150.3
[M+Na]+ 250.058688 161.3
[M-H]- 226.062194 152.4
[M+NH4]+ 245.103293 164.8
[M+K]+ 266.032628 156.7
[M+H-H2O]+ 210.066730 135.5
[M+HCOO]- 272.067671 167.7
[M+CH3COO]- 286.083321 199.0
[M+Na-2H]- 248.044136 152.5
[M]+ 227.06892142 145.6
[M]- 227.07001858 145.6
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