CID 3072309

Pyrrolo(3,4-c)pyrazole-5(1h)-acetic acid, 4,6-dihydro-4-oxo-1-phenyl-, ethyl ester

Structural Information

Molecular Formula
C15H15N3O3
SMILES
CCOC(=O)CN1CC2=C(C1=O)C=NN2C3=CC=CC=C3
InChI
InChI=1S/C15H15N3O3/c1-2-21-14(19)10-17-9-13-12(15(17)20)8-16-18(13)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3
InChIKey
ZWNZUUSDRKTIRY-UHFFFAOYSA-N
Compound name
ethyl 2-(4-oxo-1-phenyl-6H-pyrrolo[3,4-d]pyrazol-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11133 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.118606 165.2
[M+Na]+ 308.100548 174.1
[M-H]- 284.104054 169.6
[M+NH4]+ 303.145153 181.4
[M+K]+ 324.074488 170.7
[M+H-H2O]+ 268.108590 156.6
[M+HCOO]- 330.109531 185.1
[M+CH3COO]- 344.125181 199.3
[M+Na-2H]- 306.085996 165.8
[M]+ 285.11078142 168.4
[M]- 285.11187858 168.4
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.