CID 142420636

Tert-butyl 2-(6-bromo-3-iodo-1h-indazol-1-yl)acetate

Structural Information

Molecular Formula
C13H14BrIN2O2
SMILES
CC(C)(C)OC(=O)CN1C2=C(C=CC(=C2)Br)C(=N1)I
InChI
InChI=1S/C13H14BrIN2O2/c1-13(2,3)19-11(18)7-17-10-6-8(14)4-5-9(10)12(15)16-17/h4-6H,7H2,1-3H3
InChIKey
DYYRAIMOFYJJCG-UHFFFAOYSA-N
Compound name
tert-butyl 2-(6-bromo-3-iodoindazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

435.92834 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.93562 172.6
[M+Na]+ 458.91756 179.3
[M-H]- 434.92106 171.4
[M+NH4]+ 453.96216 186.8
[M+K]+ 474.89150 174.2
[M+H-H2O]+ 418.92560 168.5
[M+HCOO]- 480.92654 186.2
[M+CH3COO]- 494.94219 211.0
[M+Na-2H]- 456.90301 167.3
[M]+ 435.92779 192.5
[M]- 435.92889 192.5
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

patents stripe