CID 16073792

Chembl21032

Structural Information

Molecular Formula
C17H27N5O
SMILES
CCCCCCOC1=CC=CC(=C1)N2C(=NC(=NC2(C)C)N)N
InChI
InChI=1S/C17H27N5O/c1-4-5-6-7-11-23-14-10-8-9-13(12-14)22-16(19)20-15(18)21-17(22,2)3/h8-10,12H,4-7,11H2,1-3H3,(H4,18,19,20,21)
InChIKey
XHJWGOAUOQPFMU-UHFFFAOYSA-N
Compound name
1-(3-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

317.22156 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.22884 179.4
[M+Na]+ 340.21078 186.8
[M-H]- 316.21428 181.3
[M+NH4]+ 335.25538 191.3
[M+K]+ 356.18472 181.9
[M+H-H2O]+ 300.21882 169.6
[M+HCOO]- 362.21976 198.4
[M+CH3COO]- 376.23541 214.5
[M+Na-2H]- 338.19623 182.3
[M]+ 317.22101 179.7
[M]- 317.22211 179.7
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.