CID 165845817

2758004-76-9

Structural Information

Molecular Formula
C12H18IN3O2
SMILES
CC(C)(C)OC(=O)NC1CCC2=C(C1)C(=NN2)I
InChI
InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)14-7-4-5-9-8(6-7)10(13)16-15-9/h7H,4-6H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
ORKAGOJKHOTYKV-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-iodo-4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.04437 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05165 167.2
[M+Na]+ 386.03359 166.3
[M-H]- 362.03709 160.6
[M+NH4]+ 381.07819 178.9
[M+K]+ 402.00753 169.5
[M+H-H2O]+ 346.04163 157.0
[M+HCOO]- 408.04257 178.5
[M+CH3COO]- 422.05822 201.6
[M+Na-2H]- 384.01904 158.7
[M]+ 363.04382 162.5
[M]- 363.04492 162.5
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.