CID 13261362

Ethyl 5-cyano-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CCOC(=O)C1=NN(C(C1)C#N)C2=CC=CC=C2
InChI
InChI=1S/C13H13N3O2/c1-2-18-13(17)12-8-11(9-14)16(15-12)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
InChIKey
ZZICNVQVMFXDEA-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.10077 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 153.4
[M+Na]+ 266.08999 162.8
[M-H]- 242.09349 155.9
[M+NH4]+ 261.13459 167.7
[M+K]+ 282.06393 158.8
[M+H-H2O]+ 226.09803 137.9
[M+HCOO]- 288.09897 170.7
[M+CH3COO]- 302.11462 202.6
[M+Na-2H]- 264.07544 155.5
[M]+ 243.10022 149.0
[M]- 243.10132 149.0
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.