CID 163672

98476-13-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

255.10077 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10805 157.0
[M+Na]+ 278.08999 167.7
[M-H]- 254.09349 160.0
[M+NH4]+ 273.13459 171.2
[M+K]+ 294.06393 163.4
[M+H-H2O]+ 238.09803 141.6
[M+HCOO]- 300.09897 175.2
[M+CH3COO]- 314.11462 206.0
[M+Na-2H]- 276.07544 158.8
[M]+ 255.10022 154.5
[M]- 255.10132 154.5
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