CID 90464183

1445577-42-3

Structural Information

Molecular Formula
C21H28ClNO
SMILES
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCCl)C
InChI
InChI=1S/C21H28ClNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
InChIKey
CKIOITGXSRFWIS-UHFFFAOYSA-N
Compound name
[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

345.18594 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.19322 180.5
[M+Na]+ 368.17516 192.4
[M-H]- 344.17866 187.6
[M+NH4]+ 363.21976 196.0
[M+K]+ 384.14910 185.8
[M+H-H2O]+ 328.18320 175.1
[M+HCOO]- 390.18414 196.2
[M+CH3COO]- 404.19979 216.6
[M+Na-2H]- 366.16061 182.0
[M]+ 345.18539 191.1
[M]- 345.18649 191.1
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