CID 60680

Sch-37370

Structural Information

Molecular Formula
C21H21ClN2O
SMILES
CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
InChI
InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKey
FLTBEMVEAFMWDD-UHFFFAOYSA-N
Compound name
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

89
Patents

352.13425 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14153 183.4
[M+Na]+ 375.12347 196.8
[M+NH4]+ 370.16807 191.6
[M+K]+ 391.09741 188.7
[M-H]- 351.12697 187.6
[M+Na-2H]- 373.10892 189.2
[M]+ 352.13370 186.9
[M]- 352.13480 186.9
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