CID 90464181

Xlr11 n-(4-fluoropentyl) isomer

Structural Information

Molecular Formula
C21H28FNO
SMILES
CC(CCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C)F
InChI
InChI=1S/C21H28FNO/c1-14(22)9-8-12-23-13-16(15-10-6-7-11-17(15)23)18(24)19-20(2,3)21(19,4)5/h6-7,10-11,13-14,19H,8-9,12H2,1-5H3
InChIKey
ROEZBBZNFJXHOC-UHFFFAOYSA-N
Compound name
[1-(4-fluoropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

329.21548 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.222756 176.3
[M+Na]+ 352.204698 187.4
[M-H]- 328.208204 182.5
[M+NH4]+ 347.249303 191.6
[M+K]+ 368.178638 182.5
[M+H-H2O]+ 312.212740 169.9
[M+HCOO]- 374.213681 194.5
[M+CH3COO]- 388.229331 216.5
[M+Na-2H]- 350.190146 176.8
[M]+ 329.21493142 183.6
[M]- 329.21602858 183.6
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

patents stripe