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]+ 256.108046 157.0
[M+Na]+ 278.089988 167.7
[M-H]- 254.093494 160.0
[M+NH4]+ 273.134593 171.2
[M+K]+ 294.063928 163.4
[M+H-H2O]+ 238.098030 141.6
[M+HCOO]- 300.098971 175.2
[M+CH3COO]- 314.114621 206.0
[M+Na-2H]- 276.075436 158.8
[M]+ 255.10022142 154.5
[M]- 255.10131858 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