CID 71397

Intriptyline hydrochloride

Structural Information

Molecular Formula
C21H19N
SMILES
CN(C)CC#CC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
InChI
InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
InChIKey
OKCODFSHDQKCQN-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

394
Patents

285.15176 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.15904 173.7
[M+Na]+ 308.14098 183.0
[M-H]- 284.14448 178.8
[M+NH4]+ 303.18558 189.2
[M+K]+ 324.11492 177.1
[M+H-H2O]+ 268.14902 162.8
[M+HCOO]- 330.14996 189.6
[M+CH3COO]- 344.16561 183.0
[M+Na-2H]- 306.12643 177.7
[M]+ 285.15121 166.9
[M]- 285.15231 166.9
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