CID 10427869

661487-17-8

Structural Information

Molecular Formula
C11H16IN3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)I
InChI
InChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8/h4-6H2,1-3H3,(H,13,14)
InChIKey
QXSGVQDVERTESA-UHFFFAOYSA-N
Compound name
tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

349.02872 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03600 159.6
[M+Na]+ 372.01794 160.2
[M-H]- 348.02144 152.0
[M+NH4]+ 367.06254 170.9
[M+K]+ 387.99188 163.4
[M+H-H2O]+ 332.02598 149.2
[M+HCOO]- 394.02692 169.1
[M+CH3COO]- 408.04257 196.7
[M+Na-2H]- 370.00339 151.4
[M]+ 349.02817 155.9
[M]- 349.02927 155.9
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