CID 22311001

Ethyl 6-(trifluoromethyl)-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C12H10F3NO2
SMILES
CCOC(=O)C1=CC2=C(N1)C=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H10F3NO2/c1-2-18-11(17)10-5-7-3-4-8(12(13,14)15)6-9(7)16-10/h3-6,16H,2H2,1H3
InChIKey
MIBFONNBTQRYGN-UHFFFAOYSA-N
Compound name
ethyl 6-(trifluoromethyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

257.06638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07366 152.1
[M+Na]+ 280.05560 162.6
[M-H]- 256.05910 151.0
[M+NH4]+ 275.10020 170.3
[M+K]+ 296.02954 158.2
[M+H-H2O]+ 240.06364 143.8
[M+HCOO]- 302.06458 169.8
[M+CH3COO]- 316.08023 191.0
[M+Na-2H]- 278.04105 156.3
[M]+ 257.06583 151.0
[M]- 257.06693 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe