CID 656964

3,5-dimethyl-1-phenyl-1h-pyrazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CCOC(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C
InChI
InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKey
BUIZDUYEIRRDAV-UHFFFAOYSA-N
Compound name
ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

244.12119 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 155.2
[M+Na]+ 267.110408 164.5
[M-H]- 243.113914 160.0
[M+NH4]+ 262.155013 172.2
[M+K]+ 283.084348 161.6
[M+H-H2O]+ 227.118450 147.1
[M+HCOO]- 289.119391 177.4
[M+CH3COO]- 303.135041 194.1
[M+Na-2H]- 265.095856 157.4
[M]+ 244.12064142 158.8
[M]- 244.12173858 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe