CID 10378985

5-tert-butyl 3-ethyl 1h,4h,5h,6h-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CCOC(=O)C1=NNC2=C1CN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H19N3O4/c1-5-19-11(17)10-8-6-16(7-9(8)14-15-10)12(18)20-13(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKey
MHWYLDOKAIBUKI-UHFFFAOYSA-N
Compound name
5-O-tert-butyl 3-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.13754 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14482 167.6
[M+Na]+ 304.12676 175.0
[M-H]- 280.13026 167.4
[M+NH4]+ 299.17136 183.8
[M+K]+ 320.10070 173.7
[M+H-H2O]+ 264.13480 161.2
[M+HCOO]- 326.13574 183.0
[M+CH3COO]- 340.15139 195.3
[M+Na-2H]- 302.11221 167.8
[M]+ 281.13699 170.6
[M]- 281.13809 170.6
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.