CID 6857873

Chlorproheptatrien

Structural Information

Molecular Formula
C20H20ClN
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C20H20ClN/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/h3-4,6-12,14H,5,13H2,1-2H3/b19-8-
InChIKey
QQMRDCBPRWBCIV-UWVJOHFNSA-N
Compound name
(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

309.12842 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13570 171.7
[M+Na]+ 332.11764 180.1
[M-H]- 308.12114 179.1
[M+NH4]+ 327.16224 189.5
[M+K]+ 348.09158 177.7
[M+H-H2O]+ 292.12568 166.4
[M+HCOO]- 354.12662 189.2
[M+CH3COO]- 368.14227 183.3
[M+Na-2H]- 330.10309 177.0
[M]+ 309.12787 173.0
[M]- 309.12897 173.0
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

patents stripe