CID 165671612

2408965-77-3

Structural Information

Molecular Formula
C13H13FINO2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2F)I
InChI
InChI=1S/C13H13FINO2/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
KPNYKELQODHZEF-UHFFFAOYSA-N
Compound name
tert-butyl 4-fluoro-3-iodoindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.9975 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.00478 160.1
[M+Na]+ 383.98672 164.0
[M-H]- 359.99022 156.2
[M+NH4]+ 379.03132 174.8
[M+K]+ 399.96066 166.9
[M+H-H2O]+ 343.99476 150.1
[M+HCOO]- 405.99570 176.0
[M+CH3COO]- 420.01135 202.2
[M+Na-2H]- 381.97217 152.8
[M]+ 360.99695 161.2
[M]- 360.99805 161.2
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.