CID 68854

Vincantril

Structural Information

Molecular Formula
C14H13ClN2O
SMILES
C1CC(=O)N2C3=C(C=C(C=C3)Cl)C4=C2C1NCC4
InChI
InChI=1S/C14H13ClN2O/c15-8-1-3-12-10(7-8)9-5-6-16-11-2-4-13(18)17(12)14(9)11/h1,3,7,11,16H,2,4-6H2
InChIKey
KJRKCWPQTXNNOM-UHFFFAOYSA-N
Compound name
12-chloro-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

260.07166 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.078936 156.8
[M+Na]+ 283.060878 167.1
[M-H]- 259.064384 158.2
[M+NH4]+ 278.105483 176.4
[M+K]+ 299.034818 159.7
[M+H-H2O]+ 243.068920 149.7
[M+HCOO]- 305.069861 167.0
[M+CH3COO]- 319.085511 168.0
[M+Na-2H]- 281.046326 161.7
[M]+ 260.07111142 156.5
[M]- 260.07220858 156.5
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

patents stripe