CID 784713

Mel-3 hydrochloride

Structural Information

Molecular Formula
C17H18N2
SMILES
CC(C)C1=CC2=C(C=C1)N3C=CN=C4C3=C2CCC4
InChI
InChI=1S/C17H18N2/c1-11(2)12-6-7-16-14(10-12)13-4-3-5-15-17(13)19(16)9-8-18-15/h6-11H,3-5H2,1-2H3
InChIKey
WWYUXIOKQHIPJQ-UHFFFAOYSA-N
Compound name
12-propan-2-yl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10(15),11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.147 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15428 157.4
[M+Na]+ 273.13622 173.2
[M+NH4]+ 268.18082 168.2
[M+K]+ 289.11016 165.9
[M-H]- 249.13972 160.9
[M+Na-2H]- 271.12167 163.1
[M]+ 250.14645 160.9
[M]- 250.14755 160.9
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

No patent data available for this compound.