CID 3041271

Brn 0629479

Structural Information

Molecular Formula
C20H22ClN5O
SMILES
CC(C)(C1=NC(=NC(=N1)NCCC2=CC=CC=C2)N)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H22ClN5O/c1-20(2,27-16-10-8-15(21)9-11-16)17-24-18(22)26-19(25-17)23-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H3,22,23,24,25,26)
InChIKey
NAQKOBPBQMPDEK-UHFFFAOYSA-N
Compound name
6-[2-(4-chlorophenoxy)propan-2-yl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15128 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15856 193.1
[M+Na]+ 406.14050 200.3
[M-H]- 382.14400 198.1
[M+NH4]+ 401.18510 200.4
[M+K]+ 422.11444 192.7
[M+H-H2O]+ 366.14854 181.5
[M+HCOO]- 428.14948 207.8
[M+CH3COO]- 442.16513 222.8
[M+Na-2H]- 404.12595 198.9
[M]+ 383.15073 194.9
[M]- 383.15183 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.