CID 68704705

Methyl 5-(2-cyanophenyl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C12H9N3O2
SMILES
COC(=O)C1=CC(=NN1)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H9N3O2/c1-17-12(16)11-6-10(14-15-11)9-5-3-2-4-8(9)7-13/h2-6H,1H3,(H,14,15)
InChIKey
KIHGIEBTMSZERX-UHFFFAOYSA-N
Compound name
methyl 3-(2-cyanophenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

227.06947 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 151.3
[M+Na]+ 250.05869 163.2
[M+NH4]+ 245.10329 154.6
[M+K]+ 266.03263 156.1
[M-H]- 226.06219 145.2
[M+Na-2H]- 248.04414 155.2
[M]+ 227.06892 150.2
[M]- 227.07002 150.2
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