CID 52676

Brn 0434667

Structural Information

Molecular Formula
C19H21ClN2
SMILES
CNC1CN(C1)C2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H21ClN2/c1-21-16-11-22(12-16)19-17-5-3-2-4-13(17)6-7-14-8-9-15(20)10-18(14)19/h2-5,8-10,16,19,21H,6-7,11-12H2,1H3
InChIKey
NKXUMYSBPSETEK-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N-methylazetidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1393 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14658 170.6
[M+Na]+ 335.12852 178.1
[M-H]- 311.13202 177.7
[M+NH4]+ 330.17312 180.4
[M+K]+ 351.10246 177.1
[M+H-H2O]+ 295.13656 159.4
[M+HCOO]- 357.13750 183.7
[M+CH3COO]- 371.15315 180.6
[M+Na-2H]- 333.11397 175.0
[M]+ 312.13875 176.0
[M]- 312.13985 176.0
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

No patent data available for this compound.