CID 167456

Closiramine

Structural Information

Molecular Formula
C18H21ClN2
SMILES
CN(C)CCC1C2=C(CCC3=C1N=CC=C3)C=C(C=C2)Cl
InChI
InChI=1S/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3
InChIKey
BYUAWKXUYPHXSR-UHFFFAOYSA-N
Compound name
2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

238
Patents

300.1393 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.146576 168.2
[M+Na]+ 323.128518 176.2
[M-H]- 299.132024 174.1
[M+NH4]+ 318.173123 185.0
[M+K]+ 339.102458 174.7
[M+H-H2O]+ 283.136560 161.3
[M+HCOO]- 345.137501 183.6
[M+CH3COO]- 359.153151 179.3
[M+Na-2H]- 321.113966 173.7
[M]+ 300.13875142 168.6
[M]- 300.13984858 168.6
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