CID 21772

Butriptyline

Structural Information

Molecular Formula
C21H27N
SMILES
CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C
InChI
InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3
InChIKey
ALELTFCQZDXAMQ-UHFFFAOYSA-N
Compound name
N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

6226
Patents

293.21436 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.221636 170.0
[M+Na]+ 316.203578 174.0
[M-H]- 292.207084 177.0
[M+NH4]+ 311.248183 187.0
[M+K]+ 332.177518 173.9
[M+H-H2O]+ 276.211620 164.4
[M+HCOO]- 338.212561 188.9
[M+CH3COO]- 352.228211 180.5
[M+Na-2H]- 314.189026 173.9
[M]+ 293.21381142 167.9
[M]- 293.21490858 167.9
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