CID 10637028

Ethyl 5-amino-1-(4-tert-butylphenyl)-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)C(C)(C)C)N
InChI
InChI=1S/C16H21N3O2/c1-5-21-15(20)13-10-18-19(14(13)17)12-8-6-11(7-9-12)16(2,3)4/h6-10H,5,17H2,1-4H3
InChIKey
DKQVQLQOJLKTCG-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.1634 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.170676 169.8
[M+Na]+ 310.152618 177.7
[M-H]- 286.156124 174.2
[M+NH4]+ 305.197223 184.6
[M+K]+ 326.126558 174.4
[M+H-H2O]+ 270.160660 161.7
[M+HCOO]- 332.161601 190.1
[M+CH3COO]- 346.177251 204.2
[M+Na-2H]- 308.138066 171.3
[M]+ 287.16285142 171.7
[M]- 287.16394858 171.7
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