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]+ 251.154276 158.8
[M+Na]+ 273.136218 168.1
[M-H]- 249.139724 161.8
[M+NH4]+ 268.180823 178.6
[M+K]+ 289.110158 162.3
[M+H-H2O]+ 233.144260 150.4
[M+HCOO]- 295.145201 175.7
[M+CH3COO]- 309.160851 170.6
[M+Na-2H]- 271.121666 164.6
[M]+ 250.14645142 160.3
[M]- 250.14754858 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.