CID 66545174

Tert-butyl 5-cyano-3-formyl-6-(trifluoromethyl)-1h-indole-1-carboxylate

Structural Information

Molecular Formula
C16H13F3N2O3
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=C(C(=C2)C#N)C(F)(F)F)C=O
InChI
InChI=1S/C16H13F3N2O3/c1-15(2,3)24-14(23)21-7-10(8-22)11-4-9(6-20)12(5-13(11)21)16(17,18)19/h4-5,7-8H,1-3H3
InChIKey
AMWSIEOMRUFPNO-UHFFFAOYSA-N
Compound name
tert-butyl 5-cyano-3-formyl-6-(trifluoromethyl)indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.08783 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09511 177.0
[M+Na]+ 361.07705 189.4
[M-H]- 337.08055 176.7
[M+NH4]+ 356.12165 190.9
[M+K]+ 377.05099 184.7
[M+H-H2O]+ 321.08509 162.1
[M+HCOO]- 383.08603 190.3
[M+CH3COO]- 397.10168 218.8
[M+Na-2H]- 359.06250 178.6
[M]+ 338.08728 173.8
[M]- 338.08838 173.8
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.