CID 3059053

1h-pyrazino(3,2,1-jk)carbazole, 2,3,3a,4,5,6-hexahydro-3-butyl-8-chloro-, hydrochloride

Structural Information

Molecular Formula
C18H23ClN2
SMILES
CCCCN1CCN2C3=C(C=C(C=C3)Cl)C4=C2C1CCC4
InChI
InChI=1S/C18H23ClN2/c1-2-3-9-20-10-11-21-16-8-7-13(19)12-15(16)14-5-4-6-17(20)18(14)21/h7-8,12,17H,2-6,9-11H2,1H3
InChIKey
IYXQEHFCSYRRRA-UHFFFAOYSA-N
Compound name
4-butyl-12-chloro-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.15497 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.16225 173.7
[M+Na]+ 325.14419 182.5
[M-H]- 301.14769 175.5
[M+NH4]+ 320.18879 192.4
[M+K]+ 341.11813 174.9
[M+H-H2O]+ 285.15223 165.3
[M+HCOO]- 347.15317 183.6
[M+CH3COO]- 361.16882 183.8
[M+Na-2H]- 323.12964 176.5
[M]+ 302.15442 175.5
[M]- 302.15552 175.5
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.