CID 77174576

1180526-39-9

Structural Information

Molecular Formula
C13H15IN2O2
SMILES
CC1=NN(C2=C1C=C(C=C2)I)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H15IN2O2/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKey
SLHFWIFNCKFKHJ-UHFFFAOYSA-N
Compound name
tert-butyl 5-iodo-3-methylindazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.01782 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.02510 161.4
[M+Na]+ 381.00704 165.2
[M-H]- 357.01054 157.4
[M+NH4]+ 376.05164 174.9
[M+K]+ 396.98098 168.4
[M+H-H2O]+ 341.01508 151.4
[M+HCOO]- 403.01602 177.0
[M+CH3COO]- 417.03167 202.2
[M+Na-2H]- 378.99249 154.7
[M]+ 358.01727 163.9
[M]- 358.01837 163.9
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

No patent data available for this compound.