CID 71463953

Tert-butyl 6-iodo-1h-indazole-1-carboxylate

Structural Information

Molecular Formula
C12H13IN2O2
SMILES
CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)I)C=N1
InChI
InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h4-7H,1-3H3
InChIKey
ZGSZUTWMVHCCER-UHFFFAOYSA-N
Compound name
tert-butyl 6-iodoindazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

344.00217 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.00945 157.5
[M+Na]+ 366.99139 160.9
[M-H]- 342.99489 153.4
[M+NH4]+ 362.03599 171.3
[M+K]+ 382.96533 164.3
[M+H-H2O]+ 326.99943 147.4
[M+HCOO]- 389.00037 173.4
[M+CH3COO]- 403.01602 198.3
[M+Na-2H]- 364.97684 151.9
[M]+ 344.00162 159.4
[M]- 344.00272 159.4
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