CID 6436126

Lorcinadol

Structural Information

Molecular Formula
C17H19ClN4
SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+
InChIKey
NCPBMOFVRBEVJY-QPJJXVBHSA-N
Compound name
3-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

451
Patents

314.12982 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13710 175.8
[M+Na]+ 337.11904 182.1
[M-H]- 313.12254 178.2
[M+NH4]+ 332.16364 184.7
[M+K]+ 353.09298 174.1
[M+H-H2O]+ 297.12708 163.2
[M+HCOO]- 359.12802 185.8
[M+CH3COO]- 373.14367 183.9
[M+Na-2H]- 335.10449 179.5
[M]+ 314.12927 172.6
[M]- 314.13037 172.6
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

patents stripe