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
1
Annotation Hits

0
References

13
Patents

260.07166 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07894 156.8
[M+Na]+ 283.06088 167.1
[M-H]- 259.06438 158.2
[M+NH4]+ 278.10548 176.4
[M+K]+ 299.03482 159.7
[M+H-H2O]+ 243.06892 149.7
[M+HCOO]- 305.06986 167.0
[M+CH3COO]- 319.08551 168.0
[M+Na-2H]- 281.04633 161.7
[M]+ 260.07111 156.5
[M]- 260.07221 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