CID 104706

2,4,6-tris(pentabromophenoxy)-s-triazine

Structural Information

Molecular Formula
C21Br15N3O3
SMILES
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=NC(=NC(=N2)OC3=C(C(=C(C(=C3Br)Br)Br)Br)Br)OC4=C(C(=C(C(=C4Br)Br)Br)Br)Br
InChI
InChI=1S/C21Br15N3O3/c22-1-4(25)10(31)16(11(32)5(1)26)40-19-37-20(41-17-12(33)6(27)2(23)7(28)13(17)34)39-21(38-19)42-18-14(35)8(29)3(24)9(30)15(18)36
InChIKey
KDBOHDQAKNYHRC-UHFFFAOYSA-N
Compound name
2,4,6-tris(2,3,4,5,6-pentabromophenoxy)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1525.769 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1526.7763 113.1
[M+Na]+ 1548.7582 113.1
[M-H]- 1524.7617 113.1
[M+NH4]+ 1543.8028 113.1
[M+K]+ 1564.7322 113.1
[M+H-H2O]+ 1508.7663 113.1
[M+HCOO]- 1570.7672 113.1
[M+CH3COO]- 1584.7829 113.1
[M+Na-2H]- 1546.7437 113.1
[M]+ 1525.7685 113.1
[M]- 1525.7695 113.1
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

patents stripe