CID 3025318

102446-17-3

Structural Information

Molecular Formula
C21H26ClNO
SMILES
CCCCN1CCC(C1)OC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H26ClNO/c1-2-3-14-23-15-13-20(16-23)24-21(17-7-5-4-6-8-17)18-9-11-19(22)12-10-18/h4-12,20-21H,2-3,13-16H2,1H3
InChIKey
LDCAVJYDEQRFHB-UHFFFAOYSA-N
Compound name
1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

343.1703 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17758 185.3
[M+Na]+ 366.15952 190.2
[M-H]- 342.16302 192.3
[M+NH4]+ 361.20412 199.3
[M+K]+ 382.13346 183.7
[M+H-H2O]+ 326.16756 175.8
[M+HCOO]- 388.16850 199.7
[M+CH3COO]- 402.18415 210.6
[M+Na-2H]- 364.14497 183.8
[M]+ 343.16975 186.2
[M]- 343.17085 186.2
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