CID 16073813

Chembl20227

Structural Information

Molecular Formula
C21H27N5O
SMILES
CC(C)C1=CC(=CC=C1)OCC2=CC(=CC=C2)N3C(=NC(=NC3(C)C)N)N
InChI
InChI=1S/C21H27N5O/c1-14(2)16-8-6-10-18(12-16)27-13-15-7-5-9-17(11-15)26-20(23)24-19(22)25-21(26,3)4/h5-12,14H,13H2,1-4H3,(H4,22,23,24,25)
InChIKey
LLQYOELPWIKYLZ-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-[(3-propan-2-ylphenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

365.22156 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.22884 192.9
[M+Na]+ 388.21078 200.3
[M-H]- 364.21428 198.2
[M+NH4]+ 383.25538 202.3
[M+K]+ 404.18472 194.5
[M+H-H2O]+ 348.21882 181.6
[M+HCOO]- 410.21976 210.7
[M+CH3COO]- 424.23541 224.5
[M+Na-2H]- 386.19623 194.3
[M]+ 365.22101 191.7
[M]- 365.22211 191.7
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.