CID 5327131

(5z)-5-(3-bromocyclohexa-2,5-dien-1-ylidene)-n-(pyridin-4-ylmethyl)-1,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Structural Information

Molecular Formula
C17H14BrN6
SMILES
C1=CC(=CC(=C1)Br)C2=CC(=[N+]3C(=N2)N=CN3)NCC4=CC=NC=C4
InChI
InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKey
YWBFPKPWMSWWEA-UHFFFAOYSA-O
Compound name
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

63
References

26947
Patents

381.04633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05361 178.7
[M+Na]+ 404.03555 190.7
[M-H]- 380.03905 185.3
[M+NH4]+ 399.08015 189.2
[M+K]+ 420.00949 170.9
[M+H-H2O]+ 364.04359 177.0
[M+HCOO]- 426.04453 195.6
[M+CH3COO]- 440.06018 189.8
[M+Na-2H]- 402.02100 190.0
[M]+ 381.04578 196.1
[M]- 381.04688 196.1
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