CID 9817839

Dehydroevodiamine hydrochloride

Structural Information

Molecular Formula
C19H15N3O
SMILES
CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3
InChI
InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3
InChIKey
VXHNSVKJHXSKKM-UHFFFAOYSA-N
Compound name
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

206
Patents

301.12152 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.128796 171.1
[M+Na]+ 324.110738 182.8
[M-H]- 300.114244 174.9
[M+NH4]+ 319.155343 188.1
[M+K]+ 340.084678 175.1
[M+H-H2O]+ 284.118780 160.9
[M+HCOO]- 346.119721 186.6
[M+CH3COO]- 360.135371 182.1
[M+Na-2H]- 322.096186 177.4
[M]+ 301.12097142 172.4
[M]- 301.12206858 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe