CID 21382

Clomacran

Structural Information

Molecular Formula
C18H21ClN2
SMILES
CN(C)CCCC1C2=CC=CC=C2NC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3
InChIKey
JFRLWWDJCFYFSU-UHFFFAOYSA-N
Compound name
3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

972
Patents

300.1393 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14658 170.6
[M+Na]+ 323.12852 178.2
[M-H]- 299.13202 173.7
[M+NH4]+ 318.17312 187.3
[M+K]+ 339.10246 171.4
[M+H-H2O]+ 283.13656 162.9
[M+HCOO]- 345.13750 184.3
[M+CH3COO]- 359.15315 180.9
[M+Na-2H]- 321.11397 175.8
[M]+ 300.13875 172.1
[M]- 300.13985 172.1
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