CID 57359015

2-(heptafluoropropyl)-5-methoxy-1h-indole

Structural Information

Molecular Formula
C12H8F7NO
SMILES
COC1=CC2=C(C=C1)NC(=C2)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8F7NO/c1-21-7-2-3-8-6(4-7)5-9(20-8)10(13,14)11(15,16)12(17,18)19/h2-5,20H,1H3
InChIKey
ASWZKBOTOHYLHW-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methoxy-1H-indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

315.0494 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05668 162.2
[M+Na]+ 338.03862 173.6
[M-H]- 314.04212 156.3
[M+NH4]+ 333.08322 177.8
[M+K]+ 354.01256 168.1
[M+H-H2O]+ 298.04666 151.4
[M+HCOO]- 360.04760 172.8
[M+CH3COO]- 374.06325 202.3
[M+Na-2H]- 336.02407 167.0
[M]+ 315.04885 154.8
[M]- 315.04995 154.8
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