CID 10425615

1-chloramitriptyline

Structural Information

Molecular Formula
C20H22ClN
SMILES
CN(C)CC/C=C\1/C2=C(CCC3=CC=CC=C31)C(=CC=C2)Cl
InChI
InChI=1S/C20H22ClN/c1-22(2)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-11H,6,12-14H2,1-2H3/b17-10+
InChIKey
CMGZPJIHOZMOKL-LICLKQGHSA-N
Compound name
(3E)-3-(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

311.14407 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15135 172.5
[M+Na]+ 334.13329 179.9
[M-H]- 310.13679 179.5
[M+NH4]+ 329.17789 190.1
[M+K]+ 350.10723 177.5
[M+H-H2O]+ 294.14133 167.1
[M+HCOO]- 356.14227 188.6
[M+CH3COO]- 370.15792 183.5
[M+Na-2H]- 332.11874 176.8
[M]+ 311.14352 172.3
[M]- 311.14462 172.3
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