CID 16073807

Chembl20224

Structural Information

Molecular Formula
C18H21N5Se
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)C[Se]C3=CC=CC=C3)N)N)C
InChI
InChI=1S/C18H21N5Se/c1-18(2)22-16(19)21-17(20)23(18)14-8-6-7-13(11-14)12-24-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
InChIKey
HWBMRNZBDSXAMA-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-(phenylselanylmethyl)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

387.09622 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10350 192.0
[M+Na]+ 410.08544 199.4
[M-H]- 386.08894 196.6
[M+NH4]+ 405.13004 202.4
[M+K]+ 426.05938 192.2
[M+H-H2O]+ 370.09348 180.0
[M+HCOO]- 432.09442 210.6
[M+CH3COO]- 446.11007 200.4
[M+Na-2H]- 408.07089 195.0
[M]+ 387.09567 188.8
[M]- 387.09677 188.8
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.