CID 6857853

Chlorproheptadien

Structural Information

Molecular Formula
C20H22ClN
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C20H22ClN/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(21)14-20(16)19/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3/b19-8-
InChIKey
VATMZHPXLJOKKX-UWVJOHFNSA-N
Compound name
(3Z)-3-(5-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

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.