CID 3518966

7-(4-bromophenyl)-5-(4-chlorophenyl)-4,7-dihydro(1,2,4)triazolo(1,5-a)pyrimidine

Structural Information

Molecular Formula
C17H12BrClN4
SMILES
C1=CC(=CC=C1C2C=C(NC3=NC=NN23)C4=CC=C(C=C4)Cl)Br
InChI
InChI=1S/C17H12BrClN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)
InChIKey
BBYZKCGYPAPTTA-UHFFFAOYSA-N
Compound name
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.99338 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00066 179.4
[M+Na]+ 408.98260 192.8
[M-H]- 384.98610 186.2
[M+NH4]+ 404.02720 192.6
[M+K]+ 424.95654 177.4
[M+H-H2O]+ 368.99064 176.3
[M+HCOO]- 430.99158 189.8
[M+CH3COO]- 445.00723 191.0
[M+Na-2H]- 406.96805 184.2
[M]+ 385.99283 197.5
[M]- 385.99393 197.5
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.