CID 3079077

1-ethoxycarbonyl-5-phenyl-2-pyrazoline

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CCOC(=O)N1C(CC=N1)C2=CC=CC=C2
InChI
InChI=1S/C12H14N2O2/c1-2-16-12(15)14-11(8-9-13-14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKey
PJLJTYCTXHSVAA-UHFFFAOYSA-N
Compound name
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

218.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 148.5
[M+Na]+ 241.09475 155.9
[M-H]- 217.09825 152.5
[M+NH4]+ 236.13935 165.9
[M+K]+ 257.06869 153.6
[M+H-H2O]+ 201.10279 140.1
[M+HCOO]- 263.10373 170.0
[M+CH3COO]- 277.11938 185.5
[M+Na-2H]- 239.08020 152.1
[M]+ 218.10498 149.0
[M]- 218.10608 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

patents stripe