CID 40152088

Tert-butyl 3-amino-6,6-dimethyl-1h,4h,5h,6h-pyrrolo[3,4-c]pyrazole-5-carboxylate

Structural Information

Molecular Formula
C12H20N4O2
SMILES
CC1(C2=C(CN1C(=O)OC(C)(C)C)C(=NN2)N)C
InChI
InChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13/h6H2,1-5H3,(H3,13,14,15)
InChIKey
XOQXOJPUZGHMLL-UHFFFAOYSA-N
Compound name
tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

252.15863 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.165906 160.6
[M+Na]+ 275.147848 169.7
[M-H]- 251.151354 160.6
[M+NH4]+ 270.192453 180.0
[M+K]+ 291.121788 167.4
[M+H-H2O]+ 235.155890 155.2
[M+HCOO]- 297.156831 177.2
[M+CH3COO]- 311.172481 194.0
[M+Na-2H]- 273.133296 162.5
[M]+ 252.15808142 160.8
[M]- 252.15917858 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe