CID 37350

Brn 0837633

Structural Information

Molecular Formula
C19H22ClN3
SMILES
CN1CCN(CC1)C2C3=C(CCC4=C2C=C(C=C4)Cl)N=CC=C3
InChI
InChI=1S/C19H22ClN3/c1-22-9-11-23(12-10-22)19-16-3-2-8-21-18(16)7-5-14-4-6-15(20)13-17(14)19/h2-4,6,8,13,19H,5,7,9-12H2,1H3
InChIKey
OVWAXFPEDFBAPL-UHFFFAOYSA-N
Compound name
14-chloro-2-(4-methylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.15024 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15752 178.3
[M+Na]+ 350.13946 186.1
[M-H]- 326.14296 182.4
[M+NH4]+ 345.18406 190.5
[M+K]+ 366.11340 182.2
[M+H-H2O]+ 310.14750 167.4
[M+HCOO]- 372.14844 186.3
[M+CH3COO]- 386.16409 186.9
[M+Na-2H]- 348.12491 181.7
[M]+ 327.14969 173.0
[M]- 327.15079 173.0
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.