CID 155341567

Tert-butyl 2-(hydroxymethyl)-3-iodo-4h,5h,6h,7h-pyrazolo[1,5-a]pyrazine-5-carboxylate

Structural Information

Molecular Formula
C12H18IN3O3
SMILES
CC(C)(C)OC(=O)N1CCN2C(=C(C(=N2)CO)I)C1
InChI
InChI=1S/C12H18IN3O3/c1-12(2,3)19-11(18)15-4-5-16-9(6-15)10(13)8(7-17)14-16/h17H,4-7H2,1-3H3
InChIKey
COIDGPCVTCTZLN-UHFFFAOYSA-N
Compound name
tert-butyl 2-(hydroxymethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

379.03928 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.04656 167.6
[M+Na]+ 402.02850 168.4
[M-H]- 378.03200 160.2
[M+NH4]+ 397.07310 178.0
[M+K]+ 418.00244 172.0
[M+H-H2O]+ 362.03654 157.3
[M+HCOO]- 424.03748 176.9
[M+CH3COO]- 438.05313 202.7
[M+Na-2H]- 400.01395 158.4
[M]+ 379.03873 165.9
[M]- 379.03983 165.9
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

patents stripe