CID 11473390

290368-00-2

Structural Information

Molecular Formula

C₁₂H₁₃IN₂O₂

SMILES

CC(C)(C)OC(=O)N1C2=CC=CC=C2C(=N1)I

InChI

InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15/h4-7H,1-3H3

InChIKey

DHNSGIOEVGLLOI-UHFFFAOYSA-N

Compound name

tert-butyl 3-iodoindazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 344.00217 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe