CID 13303386

1h-pyrazole-3-carboxylic acid, 4-amino-5-(4-aminophenyl)-, ethyl ester

Structural Information

Molecular Formula
C12H14N4O2
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)N)N
InChI
InChI=1S/C12H14N4O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,13-14H2,1H3,(H,15,16)
InChIKey
ZLJYOUQCHOODDL-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11168 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 155.0
[M+Na]+ 269.10090 162.9
[M-H]- 245.10440 157.9
[M+NH4]+ 264.14550 169.9
[M+K]+ 285.07484 158.8
[M+H-H2O]+ 229.10894 146.7
[M+HCOO]- 291.10988 177.2
[M+CH3COO]- 305.12553 194.8
[M+Na-2H]- 267.08635 156.8
[M]+ 246.11113 152.6
[M]- 246.11223 152.6
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.