CID 2160

Amitriptyline

Structural Information

Molecular Formula
C20H23N
SMILES
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
InChI
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
InChIKey
KRMDCWKBEZIMAB-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

8716
References

79612
Patents

277.18304 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.19032 165.1
[M+Na]+ 300.17226 170.1
[M-H]- 276.17576 172.2
[M+NH4]+ 295.21686 182.8
[M+K]+ 316.14620 169.2
[M+H-H2O]+ 260.18030 159.6
[M+HCOO]- 322.18124 185.5
[M+CH3COO]- 336.19689 176.1
[M+Na-2H]- 298.15771 170.6
[M]+ 277.18249 162.5
[M]- 277.18359 162.5
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