CID 3549859

303060-42-6

Structural Information

Molecular Formula
C17H11BrCl2N4
SMILES
C1=CC(=CC=C1C2=CC(N3C(=NC=N3)N2)C4=C(C=C(C=C4)Cl)Cl)Br
InChI
InChI=1S/C17H11BrCl2N4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-6-5-12(19)7-14(13)20/h1-9,16H,(H,21,22,23)
InChIKey
IGAYGXZEFIYMID-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.9544 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.96168 183.2
[M+Na]+ 442.94362 197.8
[M-H]- 418.94712 189.5
[M+NH4]+ 437.98822 195.8
[M+K]+ 458.91756 181.8
[M+H-H2O]+ 402.95166 180.1
[M+HCOO]- 464.95260 188.6
[M+CH3COO]- 478.96825 194.4
[M+Na-2H]- 440.92907 186.7
[M]+ 419.95385 202.5
[M]- 419.95495 202.5
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.