CID 16228693

Ethyl 1-(3-cyanophenyl)-5-methyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C14H13N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2)C#N)C
InChI
InChI=1S/C14H13N3O2/c1-3-19-14(18)13-9-16-17(10(13)2)12-6-4-5-11(7-12)8-15/h4-7,9H,3H2,1-2H3
InChIKey
MKNUPIXJBOEBSB-UHFFFAOYSA-N
Compound name
ethyl 1-(3-cyanophenyl)-5-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.10077 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10805 157.6
[M+Na]+ 278.08999 170.0
[M+NH4]+ 273.13459 161.0
[M+K]+ 294.06393 162.5
[M-H]- 254.09349 152.1
[M+Na-2H]- 276.07544 161.5
[M]+ 255.10022 156.9
[M]- 255.10132 156.9
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

No patent data available for this compound.