CID 16073810

Chembl6771

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)OCCCCOC3=CC=CC=C3)N)N)C
InChI
InChI=1S/C21H27N5O2/c1-21(2)25-19(22)24-20(23)26(21)16-9-8-12-18(15-16)28-14-7-6-13-27-17-10-4-3-5-11-17/h3-5,8-12,15H,6-7,13-14H2,1-2H3,(H4,22,23,24,25)
InChIKey
JYQPPEYHIYLTBZ-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-(4-phenoxybutoxy)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

381.21646 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 194.4
[M+Na]+ 404.20568 201.0
[M-H]- 380.20918 199.2
[M+NH4]+ 399.25028 202.8
[M+K]+ 420.17962 195.2
[M+H-H2O]+ 364.21372 182.3
[M+HCOO]- 426.21466 213.4
[M+CH3COO]- 440.23031 224.5
[M+Na-2H]- 402.19113 197.9
[M]+ 381.21591 194.7
[M]- 381.21701 194.7
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.