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 158.8
[M+Na]+ 273.13622 168.1
[M-H]- 249.13972 161.8
[M+NH4]+ 268.18082 178.6
[M+K]+ 289.11016 162.3
[M+H-H2O]+ 233.14426 150.4
[M+HCOO]- 295.14520 175.7
[M+CH3COO]- 309.16085 170.6
[M+Na-2H]- 271.12167 164.6
[M]+ 250.14645 160.3
[M]- 250.14755 160.3
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.