CID 6857853

Chlorproheptadiene hydrochloride

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]+ 312.151346 172.5
[M+Na]+ 334.133288 179.9
[M-H]- 310.136794 179.5
[M+NH4]+ 329.177893 190.1
[M+K]+ 350.107228 177.5
[M+H-H2O]+ 294.141330 167.1
[M+HCOO]- 356.142271 188.6
[M+CH3COO]- 370.157921 183.5
[M+Na-2H]- 332.118736 176.8
[M]+ 311.14352142 172.3
[M]- 311.14461858 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.