CID 44717058

406170-08-9

Structural Information

Molecular Formula
C13H13ClINO2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2Cl)I
InChI
InChI=1S/C13H13ClINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
InChIKey
ZBQBNVGPPMFZTI-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-3-iodoindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.96796 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.97524 163.2
[M+Na]+ 399.95718 167.8
[M-H]- 375.96068 160.5
[M+NH4]+ 395.00178 178.1
[M+K]+ 415.93112 169.3
[M+H-H2O]+ 359.96522 154.5
[M+HCOO]- 421.96616 175.7
[M+CH3COO]- 435.98181 203.2
[M+Na-2H]- 397.94263 156.1
[M]+ 376.96741 167.2
[M]- 376.96851 167.2
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.