CID 121483850

1967003-23-1

Structural Information

Molecular Formula
C12H18IN3O2
SMILES
CC1CN2C(=C(C=N2)I)CN1C(=O)OC(C)(C)C
InChI
InChI=1S/C12H18IN3O2/c1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3
InChIKey
UHHYMIGUBPLUDV-UHFFFAOYSA-N
Compound name
tert-butyl 3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

363.04437 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05165 161.9
[M+Na]+ 386.03359 163.4
[M-H]- 362.03709 155.8
[M+NH4]+ 381.07819 173.8
[M+K]+ 402.00753 167.3
[M+H-H2O]+ 346.04163 151.5
[M+HCOO]- 408.04257 172.6
[M+CH3COO]- 422.05822 203.0
[M+Na-2H]- 384.01904 153.2
[M]+ 363.04382 160.7
[M]- 363.04492 160.7
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