CID 5210

Sibutramine

Structural Information

Molecular Formula
C17H26ClN
SMILES
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C
InChI
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
InChIKey
UNAANXDKBXWMLN-UHFFFAOYSA-N
Compound name
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1003
References

50301
Patents

279.17538 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.182656 169.0
[M+Na]+ 302.164598 173.0
[M-H]- 278.168104 175.9
[M+NH4]+ 297.209203 181.6
[M+K]+ 318.138538 172.5
[M+H-H2O]+ 262.172640 157.9
[M+HCOO]- 324.173581 184.2
[M+CH3COO]- 338.189231 210.5
[M+Na-2H]- 300.150046 169.3
[M]+ 279.17483142 179.3
[M]- 279.17592858 179.3
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