CID 9886720

Unii-5tt4a4mblr

Structural Information

Molecular Formula
C16H13BrClN5
SMILES
CC1=C(C=C(C=C1)Cl)C2=NC(=NC(=N2)NC3=CC=C(C=C3)Br)N
InChI
InChI=1S/C16H13BrClN5/c1-9-2-5-11(18)8-13(9)14-21-15(19)23-16(22-14)20-12-6-3-10(17)4-7-12/h2-8H,1H3,(H3,19,20,21,22,23)
InChIKey
NUPGPJBRKLLVNK-UHFFFAOYSA-N
Compound name
2-N-(4-bromophenyl)-6-(5-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

11
Patents

389.0043 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.01158 177.9
[M+Na]+ 411.99352 190.8
[M-H]- 387.99702 186.1
[M+NH4]+ 407.03812 189.7
[M+K]+ 427.96746 175.1
[M+H-H2O]+ 372.00156 173.9
[M+HCOO]- 434.00250 193.2
[M+CH3COO]- 448.01815 189.9
[M+Na-2H]- 409.97897 184.4
[M]+ 389.00375 196.9
[M]- 389.00485 196.9
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

patents stripe