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-d]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]+ 282.144816 167.6
[M+Na]+ 304.126758 175.0
[M-H]- 280.130264 167.4
[M+NH4]+ 299.171363 183.8
[M+K]+ 320.100698 173.7
[M+H-H2O]+ 264.134800 161.2
[M+HCOO]- 326.135741 183.0
[M+CH3COO]- 340.151391 195.3
[M+Na-2H]- 302.112206 167.8
[M]+ 281.13699142 170.6
[M]- 281.13808858 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.